diff --git a/.github/workflows/main.yaml b/.github/workflows/main.yaml index c87149160..0cb5d846e 100644 --- a/.github/workflows/main.yaml +++ b/.github/workflows/main.yaml @@ -23,6 +23,10 @@ jobs: test: runs-on: ubuntu-latest + + permissions: + contents: read # needed alongside actions/upload-artifact below + strategy: matrix: python-version: ["3.9", "3.10", "3.11", "3.12", "3.13"] @@ -64,3 +68,19 @@ jobs: - name: Run test suite run: just test + + # examples/output/ is generated by `just test` (linkml-run-examples, + # json + yaml) but is git-ignored -- archive it from one matrix leg + # so it's inspectable without needing a local checkout. ttl is + # deliberately not requested here: it currently fails partway + # through the example set on a pre-existing linkml_runtime bug + # (rdflib_dumper mishandling certain CURIEs), unrelated to schema + # content -- not a "major error" worth blocking CI over, but not + # worth generating broken output for either. + - name: Upload example validation output + if: matrix.python-version == '3.13' + uses: actions/upload-artifact@v7 + with: + name: example-outputs + path: examples/output/ + retention-days: 30 diff --git a/docs/assets/coremeta4cat_vocabulary.xlsx b/docs/assets/coremeta4cat_vocabulary.xlsx index eea46d224..be5da8256 100644 Binary files a/docs/assets/coremeta4cat_vocabulary.xlsx and b/docs/assets/coremeta4cat_vocabulary.xlsx differ diff --git a/docs/assets/examples/CatalysisDataset-2d6m-exeb.json b/docs/assets/examples/CatalysisDataset-2d6m-exeb.json new file mode 100644 index 000000000..62d3baa3a --- /dev/null +++ b/docs/assets/examples/CatalysisDataset-2d6m-exeb.json @@ -0,0 +1,912 @@ +{ + "id": "hdl:21.11165/4cat/2d6m-exeb", + "title": [ + "Dataset for Publication: Reaction Kinetics of CO and CO2 Methanation over Nickel" + ], + "description": [ + "Steady-state methanation kinetics screening dataset covering 16 valid experimental runs (Exp2,3,4,7,8,9,11,12,13,14,15,16,17,18,19,20 -- Exp1, Exp5, Exp6, Exp10 excluded by the data providers, see ReadMe.txt) over 16 distinct supported Ni catalysts (Al2O3, SiO2, ZrO2, TiO2, MgAl2O4 supports; 5-40.8 wt% Ni) in isothermal cylindrical fixed-bed reactors. Three reaction types were studied depending on feed gas composition: CO methanation (4 runs), CO2 methanation (8 runs), and mixed CO/CO2 co-methanation (4 runs). Conversion was determined from outlet gas composition analysis. Related publication: DOI 10.1021/acs.iecr.1c00389." + ], + "rdf_type": { + "id": "VOC4CAT:0007001", + "title": "heterogeneous catalysis" + }, + "keyword": [ + "Chemistry", + "Catalysis", + "Heterogeneous catalysis", + "CO methanation", + "CO2 methanation", + "Nickel catalyst", + "Fixed-bed reactor" + ], + "creator": [ + { + "name": [ + "Schmider, Daniel" + ] + }, + { + "name": [ + "Maier, Lubow" + ] + }, + { + "name": [ + "Deutschmann, Olaf" + ] + } + ], + "publisher": { + "name": [ + "NFDI4Cat Central Data Repository" + ] + }, + "dataset_distribution": [ + { + "access_URL": [ + { + "id": "https://hdl.handle.net/21.11165/4cat/2d6m-exeb", + "title": "Repository landing page" + } + ], + "description": [ + "Repository landing page providing access to the per-experiment CSV/JSON data files." + ], + "licence": { + "id": "https://creativecommons.org/licenses/by/4.0/", + "title": "CC BY 4.0" + } + } + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/2d6m-exeb" + }, + { + "notation": "doi:10.1021/acs.iecr.1c00389", + "description": "Related publication DOI" + } + ], + "was_generated_by": [ + { + "id": "coremeta4cat:CHAR_2d6m-exeb_outlet_gas_analysis", + "title": [ + "Outlet gas composition analysis (all 16 runs)" + ], + "description": [ + "Steady-state outlet gas composition analysis used to determine CO/CO2 conversion for all 16 catalyst screening runs (CO methanation: Exp2, 3, 4, 12; CO2 methanation: Exp7, 8, 9, 13, 14, 15, 16, 17; mixed CO/CO2 methanation: Exp11, 18, 19, 20). Dataset files do not name a specific instrument model; gas chromatography is the standard analytical method for this reaction class and is assumed here." + ], + "rdf_type": { + "id": "VOC4CAT:0000130", + "title": "gas chromatography" + }, + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_2d6m-exeb_GC", + "title": "gas chromatograph", + "description": "Instrument model not specified in the source dataset files." + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_2d6m-exeb_all", + "title": "16 supported Ni catalyst samples (this screening series)", + "description": "Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, Ni loading 5-40.8 wt%, screened for CO methanation, CO2 methanation, and mixed CO/CO2 methanation (see the corresponding CatalyticReaction entries for per-catalyst detail: used_catalyst in coremeta4cat:REAC_2d6m-exeb_CO_methanation, coremeta4cat:REAC_2d6m-exeb_CO2_methanation, coremeta4cat:REAC_2d6m-exeb_mixed_methanation)." + } + ], + "realized_plan": { + "id": "coremeta4cat:CHAR_2d6m-exeb_GC_method", + "title": "Outlet gas GC method", + "description": "Analytical protocol for determining reactant/product mole fractions from the reactor outlet stream. Method parameters not specified in the source dataset files." + }, + "other_identifier": [ + { + "notation": "doi:10.1021/acs.iecr.1c00389", + "description": "Related publication DOI" + } + ], + "activity_designator": "Characterization" + } + ], + "is_about_activity": [ + { + "id": "coremeta4cat:REAC_2d6m-exeb_CO_methanation", + "reaction_name": [ + "CO methanation" + ], + "title": [ + "CO methanation catalyst screening (4 Ni catalysts)" + ], + "description": [ + "Catalytic CO methanation (CO + 3H2 -> CH4 + H2O) screened over 4 supported Ni catalysts (Al2O3, SiO2, ZrO2 supports; 10-20 wt% Ni) in cylindrical isothermal fixed-bed reactors (radius 3-10 mm across runs). Steady-state CO conversion measured as a function of superficial velocity and temperature. Source runs: Exp2, Exp3, Exp4, Exp12 (Ni/Al2O3 x2, Ni/SiO2, Ni/ZrO2). Total pressure ~100-101.3 kPa in all four runs." + ], + "rdf_type": { + "id": "VOC4CAT:0007010", + "title": "CO methanation" + }, + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp2", + "title": "20 wt% Ni/Al2O3 (Exp2)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 20.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp2_metadata.json: catalyst.metal_loading)" + }, + { + "value": 630.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp2_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 14.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (Exp2_metadata.json: catalyst.specific_surface_area)" + }, + { + "value": 0.5, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp2_metadata.json: catalyst.mass)" + } + ] + }, + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp3", + "title": "20 wt% Ni/Al2O3 (Exp3)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 20.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp3_metadata.json: catalyst.metal_loading)" + }, + { + "value": 375.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp3_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 3.56, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (Exp3_metadata.json: catalyst.specific_surface_area)" + }, + { + "value": 0.2, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp3_metadata.json: catalyst.mass)" + } + ] + }, + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp4", + "title": "10 wt% Ni/SiO2 (Exp4)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 10.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp4_metadata.json: catalyst.metal_loading)" + }, + { + "value": 265.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp4_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 2.81, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (Exp4_metadata.json: catalyst.specific_surface_area)" + }, + { + "value": 0.05, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp4_metadata.json: catalyst.mass)" + } + ] + }, + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp12", + "title": "10 wt% Ni/ZrO2 (Exp12)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 10.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp12_metadata.json: catalyst.metal_loading)" + }, + { + "value": 265.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp12_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 3.06, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (Exp12_metadata.json: catalyst.specific_surface_area)" + }, + { + "value": 0.05, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp12_metadata.json: catalyst.mass)" + } + ] + } + ], + "used_reactant": [ + { + "id": "coremeta4cat:REAC_2d6m-exeb_CO", + "title": "carbon monoxide", + "rdf_type": { + "id": "CHEBI:17245", + "title": "carbon monoxide" + }, + "has_concentration": [ + { + "value": 1.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", + "unit": "PERCENT", + "description": "Feed CO mole fraction ranges 1-25% across the 4 runs (Exp2, Exp3, Exp4, Exp12 inlet.mole_fractions.CO)" + } + ] + }, + { + "id": "coremeta4cat:REAC_2d6m-exeb_H2", + "title": "hydrogen", + "rdf_type": { + "id": "CHEBI:18276", + "title": "molecular hydrogen" + }, + "has_concentration": [ + { + "value": 50.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", + "unit": "PERCENT", + "description": "Feed H2 mole fraction ranges 50-75% across the 4 runs" + } + ] + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_2d6m-exeb_CO_reactor", + "title": "isothermal cylindrical fixed-bed reactors", + "description": "Cylindrical fixed-bed reactors, radius 3-10 mm across the 4 runs, isothermal operation." + } + ], + "reactor_temperature_range": [ + { + "min_value": 423.0, + "max_value": 874.6, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature", + "unit": "https://qudt.org/vocab/unit/K", + "description": "Overall temperature range explored across all 4 CO methanation runs" + } + ], + "experiment_pressure": [ + { + "value": 100.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/KiloPA", + "description": "~100-101.3 kPa in all 4 runs" + } + ], + "product_identification_method": [ + { + "id": "coremeta4cat:REAC_2d6m-exeb_CO_product_id", + "title": "CO conversion from outlet gas composition", + "description": "CO conversion (dimensionless, 0-1) calculated from inlet and outlet CO concentrations. Specific analytical instrument not stated in dataset files; gas chromatography is the standard method for this reaction." + } + ], + "other_identifier": [ + { + "notation": "doi:10.1021/acs.iecr.1c00389", + "description": "Related publication DOI" + } + ] + }, + { + "id": "coremeta4cat:REAC_2d6m-exeb_CO2_methanation", + "reaction_name": [ + "CO2 methanation" + ], + "title": [ + "CO2 methanation catalyst screening (8 Ni catalysts)" + ], + "description": [ + "Catalytic CO2 methanation (CO2 + 4H2 -> CH4 + 2H2O) screened over 8 supported Ni catalysts (Al2O3, SiO2, ZrO2, MgAl2O4 supports; 10-40.8 wt% Ni) in cylindrical isothermal fixed-bed reactors (radius 3-10 mm across runs). Steady-state CO2 conversion measured as a function of superficial velocity and temperature. Source runs: Exp7, Exp8, Exp9, Exp13, Exp14, Exp15, Exp16, Exp17 (Ni/Al2O3 x4, Ni/MgAl2O4 x2, Ni/ZrO2, Ni/SiO2). Total pressure ~100-101.3 kPa in all runs except Exp9 (800 kPa, an outlier within this series)." + ], + "rdf_type": { + "id": "VOC4CAT:0007011", + "title": "CO2 methanation" + }, + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp7", + "title": "10 wt% Ni/MgAl2O4 (Exp7)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 10.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp7_metadata.json: catalyst.metal_loading)" + }, + { + "value": 335.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp7_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 4.55, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (Exp7_metadata.json: catalyst.specific_surface_area)" + }, + { + "value": 1.2, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp7_metadata.json: catalyst.mass)" + } + ] + }, + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp8", + "title": "20 wt% Ni/Al2O3 (Exp8)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 20.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp8_metadata.json: catalyst.metal_loading)" + }, + { + "value": 375.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp8_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 3.56, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (Exp8_metadata.json: catalyst.specific_surface_area)" + }, + { + "value": 0.2, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp8_metadata.json: catalyst.mass)" + } + ] + }, + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp9", + "title": "40.8 wt% Ni/Al2O3 (Exp9)", + "description": "High Ni-loading Al2O3-supported catalyst; this run also used an elevated feed pressure of 800 kPa, an outlier relative to the other runs in this series (~100-101.3 kPa).", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 40.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp9_metadata.json: catalyst.metal_loading)" + }, + { + "value": 175.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp9_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 8.28, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (Exp9_metadata.json: catalyst.specific_surface_area)" + }, + { + "value": 0.025, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp9_metadata.json: catalyst.mass)" + } + ] + }, + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp13", + "title": "10 wt% Ni/ZrO2 (Exp13)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 10.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp13_metadata.json: catalyst.metal_loading)" + }, + { + "value": 265.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp13_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 3.06, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (Exp13_metadata.json: catalyst.specific_surface_area)" + }, + { + "value": 0.05, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp13_metadata.json: catalyst.mass)" + } + ] + }, + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp14", + "title": "10 wt% Ni/SiO2 (Exp14)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 10.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp14_metadata.json: catalyst.metal_loading)" + }, + { + "value": 265.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp14_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 2.81, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (Exp14_metadata.json: catalyst.specific_surface_area)" + }, + { + "value": 0.05, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp14_metadata.json: catalyst.mass)" + } + ] + }, + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp15", + "title": "20 wt% Ni/Al2O3 (Exp15)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 20.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp15_metadata.json: catalyst.metal_loading)" + }, + { + "value": 750.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp15_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 1.76, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp15_metadata.json: catalyst.mass)" + } + ] + }, + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp16", + "title": "15 wt% Ni/Al2O3 (Exp16)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 15.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp16_metadata.json: catalyst.metal_loading)" + }, + { + "value": 630.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp16_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 8.72, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (Exp16_metadata.json: catalyst.specific_surface_area)" + }, + { + "value": 0.3, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp16_metadata.json: catalyst.mass)" + } + ] + }, + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp17", + "title": "10 wt% Ni/MgAl2O4 (Exp17)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 10.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp17_metadata.json: catalyst.metal_loading)" + }, + { + "value": 335.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp17_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 3.84, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (Exp17_metadata.json: catalyst.specific_surface_area)" + }, + { + "value": 1.2, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp17_metadata.json: catalyst.mass)" + } + ] + } + ], + "used_reactant": [ + { + "id": "coremeta4cat:REAC_2d6m-exeb_CO2", + "title": "carbon dioxide", + "rdf_type": { + "id": "CHEBI:16526", + "title": "carbon dioxide" + }, + "has_concentration": [ + { + "value": 1.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", + "unit": "PERCENT", + "description": "Feed CO2 mole fraction ranges 1-22.2% across the 8 runs (inlet.mole_fractions.CO2)" + } + ] + }, + { + "id": "coremeta4cat:REAC_2d6m-exeb_H2_CO2series", + "title": "hydrogen", + "rdf_type": { + "id": "CHEBI:18276", + "title": "molecular hydrogen" + }, + "has_concentration": [ + { + "value": 5.1, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", + "unit": "PERCENT", + "description": "Feed H2 mole fraction ranges 5.1-77.8% across the 8 runs" + } + ] + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_2d6m-exeb_CO2_reactor", + "title": "isothermal cylindrical fixed-bed reactors", + "description": "Cylindrical fixed-bed reactors, radius 3-10 mm across the 8 runs, isothermal operation." + } + ], + "reactor_temperature_range": [ + { + "min_value": 405.1, + "max_value": 1114.4, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature", + "unit": "https://qudt.org/vocab/unit/K", + "description": "Overall temperature range explored across all 8 CO2 methanation runs" + } + ], + "experiment_pressure": [ + { + "value": 100.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/KiloPA", + "description": "~100-101.3 kPa in 7 of the 8 runs; Exp9 used 800 kPa (see used_catalyst description)" + } + ], + "product_identification_method": [ + { + "id": "coremeta4cat:REAC_2d6m-exeb_CO2_product_id", + "title": "CO2 conversion from outlet gas composition", + "description": "CO2 conversion (dimensionless, 0-1) calculated from inlet and outlet CO2 concentrations. Specific analytical instrument not stated in dataset files; gas chromatography is the standard method for this reaction." + } + ], + "other_identifier": [ + { + "notation": "doi:10.1021/acs.iecr.1c00389", + "description": "Related publication DOI" + } + ] + }, + { + "id": "coremeta4cat:REAC_2d6m-exeb_mixed_methanation", + "reaction_name": [ + "CO/CO2 co-methanation" + ], + "title": [ + "Mixed CO+CO2 methanation catalyst screening (4 Ni catalysts)" + ], + "description": [ + "Catalytic co-methanation of a mixed CO/CO2 feed (CO + 3H2 -> CH4 + H2O; CO2 + 4H2 -> CH4 + 2H2O) screened over 4 supported Ni catalysts (ZrO2, SiO2, TiO2, Al2O3 supports; 5 wt% Ni in all 4) in cylindrical isothermal fixed-bed reactors (radius 3.77-6.5 mm across runs). Steady-state CO and CO2 conversion measured as a function of superficial velocity and temperature. Source runs: Exp11, Exp18, Exp19, Exp20. Total pressure ~100 kPa in all four runs." + ], + "rdf_type": { + "id": "VOC4CAT:0007010", + "title": "CO methanation" + }, + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp11", + "title": "5 wt% Ni/ZrO2 (Exp11)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 5.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp11_metadata.json: catalyst.metal_loading)" + }, + { + "value": 220.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp11_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 1.826, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (Exp11_metadata.json: catalyst.specific_surface_area)" + }, + { + "value": 0.15, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp11_metadata.json: catalyst.mass)" + } + ] + }, + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp18", + "title": "5 wt% Ni/SiO2 (Exp18)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 5.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp18_metadata.json: catalyst.metal_loading)" + }, + { + "value": 3000.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp18_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 1.1, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (Exp18_metadata.json: catalyst.specific_surface_area)" + }, + { + "value": 0.18, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp18_metadata.json: catalyst.mass)" + } + ] + }, + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp19", + "title": "5 wt% Ni/TiO2 (Exp19)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 5.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp19_metadata.json: catalyst.metal_loading)" + }, + { + "value": 630.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp19_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 14.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (Exp19_metadata.json: catalyst.specific_surface_area)" + }, + { + "value": 0.15, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp19_metadata.json: catalyst.mass)" + } + ] + }, + { + "id": "coremeta4cat:CAT_2d6m-exeb_Exp20", + "title": "5 wt% Ni/Al2O3 (Exp20)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 5.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Ni loading (Exp20_metadata.json: catalyst.metal_loading)" + }, + { + "value": 220.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Length", + "unit": "MicroM", + "description": "Particle diameter (Exp20_metadata.json: catalyst.particles_mean_diameter)" + }, + { + "value": 0.897, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (Exp20_metadata.json: catalyst.specific_surface_area)" + }, + { + "value": 0.15, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst bed mass (Exp20_metadata.json: catalyst.mass)" + } + ] + } + ], + "used_reactant": [ + { + "id": "coremeta4cat:REAC_2d6m-exeb_CO_mixed", + "title": "carbon monoxide", + "rdf_type": { + "id": "CHEBI:17245", + "title": "carbon monoxide" + }, + "has_concentration": [ + { + "value": 0.6, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", + "unit": "PERCENT", + "description": "Feed CO mole fraction; 0.6% in 3 of 4 runs, 6% in Exp18" + } + ] + }, + { + "id": "coremeta4cat:REAC_2d6m-exeb_CO2_mixed", + "title": "carbon dioxide", + "rdf_type": { + "id": "CHEBI:16526", + "title": "carbon dioxide" + }, + "has_concentration": [ + { + "value": 6.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", + "unit": "PERCENT", + "description": "Feed CO2 mole fraction ranges 6-17% across the 4 runs" + } + ] + }, + { + "id": "coremeta4cat:REAC_2d6m-exeb_H2_mixed", + "title": "hydrogen", + "rdf_type": { + "id": "CHEBI:18276", + "title": "molecular hydrogen" + }, + "has_concentration": [ + { + "value": 57.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MoleFraction", + "unit": "PERCENT", + "description": "Feed H2 mole fraction ranges 57-88% across the 4 runs" + } + ] + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_2d6m-exeb_mixed_reactor", + "title": "isothermal cylindrical fixed-bed reactors", + "description": "Cylindrical fixed-bed reactors, radius 3.77-6.5 mm across the 4 runs, isothermal operation." + } + ], + "reactor_temperature_range": [ + { + "min_value": 428.3, + "max_value": 672.2, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature", + "unit": "https://qudt.org/vocab/unit/K", + "description": "Overall temperature range explored across all 4 mixed CO/CO2 methanation runs" + } + ], + "experiment_pressure": [ + { + "value": 100.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/KiloPA", + "description": "~100 kPa in all 4 runs" + } + ], + "product_identification_method": [ + { + "id": "coremeta4cat:REAC_2d6m-exeb_mixed_product_id", + "title": "CO and CO2 conversion from outlet gas composition", + "description": "CO and CO2 conversion (dimensionless, 0-1) calculated from inlet and outlet gas concentrations. Specific analytical instrument not stated in dataset files; gas chromatography is the standard method for this reaction." + } + ], + "other_identifier": [ + { + "notation": "doi:10.1021/acs.iecr.1c00389", + "description": "Related publication DOI" + } + ] + } + ], + "is_about_entity": [ + { + "id": "coremeta4cat:CAT_2d6m-exeb_all", + "title": "16 supported Ni catalyst samples (this screening series)", + "description": "Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, Ni loading 5-40.8 wt%. See used_catalyst under is_about_activity above for per-sample detail (particle size, BET surface area, catalyst mass)." + } + ] +} diff --git a/docs/assets/examples/CatalysisDataset-2d6m-exeb.yaml b/docs/assets/examples/CatalysisDataset-2d6m-exeb.yaml new file mode 100644 index 000000000..80fcf8a6c --- /dev/null +++ b/docs/assets/examples/CatalysisDataset-2d6m-exeb.yaml @@ -0,0 +1,605 @@ +--- +id: hdl:21.11165/4cat/2d6m-exeb +title: +- 'Dataset for Publication: Reaction Kinetics of CO and CO2 Methanation over Nickel' +description: +- 'Steady-state methanation kinetics screening dataset covering 16 valid experimental runs (Exp2,3,4,7,8,9,11,12,13,14,15,16,17,18,19,20 + -- Exp1, Exp5, Exp6, Exp10 excluded by the data providers, see ReadMe.txt) over 16 distinct supported + Ni catalysts (Al2O3, SiO2, ZrO2, TiO2, MgAl2O4 supports; 5-40.8 wt% Ni) in isothermal cylindrical fixed-bed + reactors. Three reaction types were studied depending on feed gas composition: CO methanation (4 runs), + CO2 methanation (8 runs), and mixed CO/CO2 co-methanation (4 runs). Conversion was determined from outlet + gas composition analysis. Related publication: DOI 10.1021/acs.iecr.1c00389.' +rdf_type: + id: VOC4CAT:0007001 + title: heterogeneous catalysis +keyword: +- Chemistry +- Catalysis +- Heterogeneous catalysis +- CO methanation +- CO2 methanation +- Nickel catalyst +- Fixed-bed reactor +creator: +- name: + - 'Schmider, Daniel' +- name: + - 'Maier, Lubow' +- name: + - 'Deutschmann, Olaf' +publisher: + name: + - NFDI4Cat Central Data Repository +dataset_distribution: +- access_URL: + - id: https://hdl.handle.net/21.11165/4cat/2d6m-exeb + title: Repository landing page + description: + - Repository landing page providing access to the per-experiment CSV/JSON data files. + licence: + id: https://creativecommons.org/licenses/by/4.0/ + title: CC BY 4.0 +other_identifier: +- notation: https://hdl.handle.net/21.11165/4cat/2d6m-exeb +- notation: doi:10.1021/acs.iecr.1c00389 + description: Related publication DOI +was_generated_by: +- id: coremeta4cat:CHAR_2d6m-exeb_outlet_gas_analysis + title: + - Outlet gas composition analysis (all 16 runs) + description: + - 'Steady-state outlet gas composition analysis used to determine CO/CO2 conversion for all 16 catalyst + screening runs (CO methanation: Exp2, 3, 4, 12; CO2 methanation: Exp7, 8, 9, 13, 14, 15, 16, 17; mixed + CO/CO2 methanation: Exp11, 18, 19, 20). Dataset files do not name a specific instrument model; gas + chromatography is the standard analytical method for this reaction class and is assumed here.' + rdf_type: + id: VOC4CAT:0000130 + title: gas chromatography + carried_out_by: + - id: coremeta4cat:DEV_2d6m-exeb_GC + title: gas chromatograph + description: Instrument model not specified in the source dataset files. + evaluated_entity: + - id: coremeta4cat:CAT_2d6m-exeb_all + title: 16 supported Ni catalyst samples (this screening series) + description: 'Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, Ni loading 5-40.8 wt%, + screened for CO methanation, CO2 methanation, and mixed CO/CO2 methanation (see the corresponding + CatalyticReaction entries for per-catalyst detail: used_catalyst in coremeta4cat:REAC_2d6m-exeb_CO_methanation, + coremeta4cat:REAC_2d6m-exeb_CO2_methanation, coremeta4cat:REAC_2d6m-exeb_mixed_methanation).' + realized_plan: + id: coremeta4cat:CHAR_2d6m-exeb_GC_method + title: Outlet gas GC method + description: Analytical protocol for determining reactant/product mole fractions from the reactor + outlet stream. Method parameters not specified in the source dataset files. + other_identifier: + - notation: doi:10.1021/acs.iecr.1c00389 + description: Related publication DOI + activity_designator: Characterization +is_about_activity: +- id: coremeta4cat:REAC_2d6m-exeb_CO_methanation + reaction_name: + - CO methanation + title: + - CO methanation catalyst screening (4 Ni catalysts) + description: + - 'Catalytic CO methanation (CO + 3H2 -> CH4 + H2O) screened over 4 supported Ni catalysts (Al2O3, SiO2, + ZrO2 supports; 10-20 wt% Ni) in cylindrical isothermal fixed-bed reactors (radius 3-10 mm across runs). + Steady-state CO conversion measured as a function of superficial velocity and temperature. Source + runs: Exp2, Exp3, Exp4, Exp12 (Ni/Al2O3 x2, Ni/SiO2, Ni/ZrO2). Total pressure ~100-101.3 kPa in all + four runs.' + rdf_type: + id: VOC4CAT:0007010 + title: CO methanation + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + used_catalyst: + - id: coremeta4cat:CAT_2d6m-exeb_Exp2 + title: 20 wt% Ni/Al2O3 (Exp2) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 20.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp2_metadata.json: catalyst.metal_loading)' + - value: 630.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp2_metadata.json: catalyst.particles_mean_diameter)' + - value: 14.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: 'BET specific surface area (Exp2_metadata.json: catalyst.specific_surface_area)' + - value: 0.5 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp2_metadata.json: catalyst.mass)' + - id: coremeta4cat:CAT_2d6m-exeb_Exp3 + title: 20 wt% Ni/Al2O3 (Exp3) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 20.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp3_metadata.json: catalyst.metal_loading)' + - value: 375.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp3_metadata.json: catalyst.particles_mean_diameter)' + - value: 3.56 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: 'BET specific surface area (Exp3_metadata.json: catalyst.specific_surface_area)' + - value: 0.2 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp3_metadata.json: catalyst.mass)' + - id: coremeta4cat:CAT_2d6m-exeb_Exp4 + title: 10 wt% Ni/SiO2 (Exp4) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 10.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp4_metadata.json: catalyst.metal_loading)' + - value: 265.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp4_metadata.json: catalyst.particles_mean_diameter)' + - value: 2.81 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: 'BET specific surface area (Exp4_metadata.json: catalyst.specific_surface_area)' + - value: 0.05 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp4_metadata.json: catalyst.mass)' + - id: coremeta4cat:CAT_2d6m-exeb_Exp12 + title: 10 wt% Ni/ZrO2 (Exp12) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 10.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp12_metadata.json: catalyst.metal_loading)' + - value: 265.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp12_metadata.json: catalyst.particles_mean_diameter)' + - value: 3.06 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: 'BET specific surface area (Exp12_metadata.json: catalyst.specific_surface_area)' + - value: 0.05 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp12_metadata.json: catalyst.mass)' + used_reactant: + - id: coremeta4cat:REAC_2d6m-exeb_CO + title: carbon monoxide + rdf_type: + id: CHEBI:17245 + title: carbon monoxide + has_concentration: + - value: 1.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + unit: PERCENT + description: Feed CO mole fraction ranges 1-25% across the 4 runs (Exp2, Exp3, Exp4, Exp12 inlet.mole_fractions.CO) + - id: coremeta4cat:REAC_2d6m-exeb_H2 + title: hydrogen + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + has_concentration: + - value: 50.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + unit: PERCENT + description: Feed H2 mole fraction ranges 50-75% across the 4 runs + used_reactor: + - id: coremeta4cat:REAC_2d6m-exeb_CO_reactor + title: isothermal cylindrical fixed-bed reactors + description: Cylindrical fixed-bed reactors, radius 3-10 mm across the 4 runs, isothermal operation. + reactor_temperature_range: + - min_value: 423.0 + max_value: 874.6 + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + unit: https://qudt.org/vocab/unit/K + description: Overall temperature range explored across all 4 CO methanation runs + experiment_pressure: + - value: 100.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/KiloPA + description: ~100-101.3 kPa in all 4 runs + product_identification_method: + - id: coremeta4cat:REAC_2d6m-exeb_CO_product_id + title: CO conversion from outlet gas composition + description: CO conversion (dimensionless, 0-1) calculated from inlet and outlet CO concentrations. + Specific analytical instrument not stated in dataset files; gas chromatography is the standard method + for this reaction. + other_identifier: + - notation: doi:10.1021/acs.iecr.1c00389 + description: Related publication DOI +- id: coremeta4cat:REAC_2d6m-exeb_CO2_methanation + reaction_name: + - CO2 methanation + title: + - CO2 methanation catalyst screening (8 Ni catalysts) + description: + - 'Catalytic CO2 methanation (CO2 + 4H2 -> CH4 + 2H2O) screened over 8 supported Ni catalysts (Al2O3, + SiO2, ZrO2, MgAl2O4 supports; 10-40.8 wt% Ni) in cylindrical isothermal fixed-bed reactors (radius + 3-10 mm across runs). Steady-state CO2 conversion measured as a function of superficial velocity and + temperature. Source runs: Exp7, Exp8, Exp9, Exp13, Exp14, Exp15, Exp16, Exp17 (Ni/Al2O3 x4, Ni/MgAl2O4 + x2, Ni/ZrO2, Ni/SiO2). Total pressure ~100-101.3 kPa in all runs except Exp9 (800 kPa, an outlier + within this series).' + rdf_type: + id: VOC4CAT:0007011 + title: CO2 methanation + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + used_catalyst: + - id: coremeta4cat:CAT_2d6m-exeb_Exp7 + title: 10 wt% Ni/MgAl2O4 (Exp7) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 10.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp7_metadata.json: catalyst.metal_loading)' + - value: 335.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp7_metadata.json: catalyst.particles_mean_diameter)' + - value: 4.55 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: 'BET specific surface area (Exp7_metadata.json: catalyst.specific_surface_area)' + - value: 1.2 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp7_metadata.json: catalyst.mass)' + - id: coremeta4cat:CAT_2d6m-exeb_Exp8 + title: 20 wt% Ni/Al2O3 (Exp8) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 20.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp8_metadata.json: catalyst.metal_loading)' + - value: 375.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp8_metadata.json: catalyst.particles_mean_diameter)' + - value: 3.56 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: 'BET specific surface area (Exp8_metadata.json: catalyst.specific_surface_area)' + - value: 0.2 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp8_metadata.json: catalyst.mass)' + - id: coremeta4cat:CAT_2d6m-exeb_Exp9 + title: 40.8 wt% Ni/Al2O3 (Exp9) + description: High Ni-loading Al2O3-supported catalyst; this run also used an elevated feed pressure + of 800 kPa, an outlier relative to the other runs in this series (~100-101.3 kPa). + has_physical_state: SOLID + has_quantitative_attribute: + - value: 40.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp9_metadata.json: catalyst.metal_loading)' + - value: 175.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp9_metadata.json: catalyst.particles_mean_diameter)' + - value: 8.28 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: 'BET specific surface area (Exp9_metadata.json: catalyst.specific_surface_area)' + - value: 0.025 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp9_metadata.json: catalyst.mass)' + - id: coremeta4cat:CAT_2d6m-exeb_Exp13 + title: 10 wt% Ni/ZrO2 (Exp13) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 10.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp13_metadata.json: catalyst.metal_loading)' + - value: 265.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp13_metadata.json: catalyst.particles_mean_diameter)' + - value: 3.06 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: 'BET specific surface area (Exp13_metadata.json: catalyst.specific_surface_area)' + - value: 0.05 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp13_metadata.json: catalyst.mass)' + - id: coremeta4cat:CAT_2d6m-exeb_Exp14 + title: 10 wt% Ni/SiO2 (Exp14) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 10.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp14_metadata.json: catalyst.metal_loading)' + - value: 265.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp14_metadata.json: catalyst.particles_mean_diameter)' + - value: 2.81 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: 'BET specific surface area (Exp14_metadata.json: catalyst.specific_surface_area)' + - value: 0.05 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp14_metadata.json: catalyst.mass)' + - id: coremeta4cat:CAT_2d6m-exeb_Exp15 + title: 20 wt% Ni/Al2O3 (Exp15) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 20.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp15_metadata.json: catalyst.metal_loading)' + - value: 750.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp15_metadata.json: catalyst.particles_mean_diameter)' + - value: 1.76 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp15_metadata.json: catalyst.mass)' + - id: coremeta4cat:CAT_2d6m-exeb_Exp16 + title: 15 wt% Ni/Al2O3 (Exp16) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 15.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp16_metadata.json: catalyst.metal_loading)' + - value: 630.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp16_metadata.json: catalyst.particles_mean_diameter)' + - value: 8.72 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: 'BET specific surface area (Exp16_metadata.json: catalyst.specific_surface_area)' + - value: 0.3 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp16_metadata.json: catalyst.mass)' + - id: coremeta4cat:CAT_2d6m-exeb_Exp17 + title: 10 wt% Ni/MgAl2O4 (Exp17) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 10.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp17_metadata.json: catalyst.metal_loading)' + - value: 335.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp17_metadata.json: catalyst.particles_mean_diameter)' + - value: 3.84 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: 'BET specific surface area (Exp17_metadata.json: catalyst.specific_surface_area)' + - value: 1.2 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp17_metadata.json: catalyst.mass)' + used_reactant: + - id: coremeta4cat:REAC_2d6m-exeb_CO2 + title: carbon dioxide + rdf_type: + id: CHEBI:16526 + title: carbon dioxide + has_concentration: + - value: 1.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + unit: PERCENT + description: Feed CO2 mole fraction ranges 1-22.2% across the 8 runs (inlet.mole_fractions.CO2) + - id: coremeta4cat:REAC_2d6m-exeb_H2_CO2series + title: hydrogen + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + has_concentration: + - value: 5.1 + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + unit: PERCENT + description: Feed H2 mole fraction ranges 5.1-77.8% across the 8 runs + used_reactor: + - id: coremeta4cat:REAC_2d6m-exeb_CO2_reactor + title: isothermal cylindrical fixed-bed reactors + description: Cylindrical fixed-bed reactors, radius 3-10 mm across the 8 runs, isothermal operation. + reactor_temperature_range: + - min_value: 405.1 + max_value: 1114.4 + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + unit: https://qudt.org/vocab/unit/K + description: Overall temperature range explored across all 8 CO2 methanation runs + experiment_pressure: + - value: 100.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/KiloPA + description: ~100-101.3 kPa in 7 of the 8 runs; Exp9 used 800 kPa (see used_catalyst description) + product_identification_method: + - id: coremeta4cat:REAC_2d6m-exeb_CO2_product_id + title: CO2 conversion from outlet gas composition + description: CO2 conversion (dimensionless, 0-1) calculated from inlet and outlet CO2 concentrations. + Specific analytical instrument not stated in dataset files; gas chromatography is the standard method + for this reaction. + other_identifier: + - notation: doi:10.1021/acs.iecr.1c00389 + description: Related publication DOI +- id: coremeta4cat:REAC_2d6m-exeb_mixed_methanation + reaction_name: + - CO/CO2 co-methanation + title: + - Mixed CO+CO2 methanation catalyst screening (4 Ni catalysts) + description: + - 'Catalytic co-methanation of a mixed CO/CO2 feed (CO + 3H2 -> CH4 + H2O; CO2 + 4H2 -> CH4 + 2H2O) + screened over 4 supported Ni catalysts (ZrO2, SiO2, TiO2, Al2O3 supports; 5 wt% Ni in all 4) in cylindrical + isothermal fixed-bed reactors (radius 3.77-6.5 mm across runs). Steady-state CO and CO2 conversion + measured as a function of superficial velocity and temperature. Source runs: Exp11, Exp18, Exp19, + Exp20. Total pressure ~100 kPa in all four runs.' + rdf_type: + id: VOC4CAT:0007010 + title: CO methanation + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + used_catalyst: + - id: coremeta4cat:CAT_2d6m-exeb_Exp11 + title: 5 wt% Ni/ZrO2 (Exp11) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp11_metadata.json: catalyst.metal_loading)' + - value: 220.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp11_metadata.json: catalyst.particles_mean_diameter)' + - value: 1.826 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: 'BET specific surface area (Exp11_metadata.json: catalyst.specific_surface_area)' + - value: 0.15 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp11_metadata.json: catalyst.mass)' + - id: coremeta4cat:CAT_2d6m-exeb_Exp18 + title: 5 wt% Ni/SiO2 (Exp18) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp18_metadata.json: catalyst.metal_loading)' + - value: 3000.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp18_metadata.json: catalyst.particles_mean_diameter)' + - value: 1.1 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: 'BET specific surface area (Exp18_metadata.json: catalyst.specific_surface_area)' + - value: 0.18 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp18_metadata.json: catalyst.mass)' + - id: coremeta4cat:CAT_2d6m-exeb_Exp19 + title: 5 wt% Ni/TiO2 (Exp19) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp19_metadata.json: catalyst.metal_loading)' + - value: 630.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp19_metadata.json: catalyst.particles_mean_diameter)' + - value: 14.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: 'BET specific surface area (Exp19_metadata.json: catalyst.specific_surface_area)' + - value: 0.15 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp19_metadata.json: catalyst.mass)' + - id: coremeta4cat:CAT_2d6m-exeb_Exp20 + title: 5 wt% Ni/Al2O3 (Exp20) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: 'Ni loading (Exp20_metadata.json: catalyst.metal_loading)' + - value: 220.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Length + unit: MicroM + description: 'Particle diameter (Exp20_metadata.json: catalyst.particles_mean_diameter)' + - value: 0.897 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: 'BET specific surface area (Exp20_metadata.json: catalyst.specific_surface_area)' + - value: 0.15 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: 'Catalyst bed mass (Exp20_metadata.json: catalyst.mass)' + used_reactant: + - id: coremeta4cat:REAC_2d6m-exeb_CO_mixed + title: carbon monoxide + rdf_type: + id: CHEBI:17245 + title: carbon monoxide + has_concentration: + - value: 0.6 + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + unit: PERCENT + description: Feed CO mole fraction; 0.6% in 3 of 4 runs, 6% in Exp18 + - id: coremeta4cat:REAC_2d6m-exeb_CO2_mixed + title: carbon dioxide + rdf_type: + id: CHEBI:16526 + title: carbon dioxide + has_concentration: + - value: 6.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + unit: PERCENT + description: Feed CO2 mole fraction ranges 6-17% across the 4 runs + - id: coremeta4cat:REAC_2d6m-exeb_H2_mixed + title: hydrogen + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + has_concentration: + - value: 57.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MoleFraction + unit: PERCENT + description: Feed H2 mole fraction ranges 57-88% across the 4 runs + used_reactor: + - id: coremeta4cat:REAC_2d6m-exeb_mixed_reactor + title: isothermal cylindrical fixed-bed reactors + description: Cylindrical fixed-bed reactors, radius 3.77-6.5 mm across the 4 runs, isothermal operation. + reactor_temperature_range: + - min_value: 428.3 + max_value: 672.2 + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + unit: https://qudt.org/vocab/unit/K + description: Overall temperature range explored across all 4 mixed CO/CO2 methanation runs + experiment_pressure: + - value: 100.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/KiloPA + description: ~100 kPa in all 4 runs + product_identification_method: + - id: coremeta4cat:REAC_2d6m-exeb_mixed_product_id + title: CO and CO2 conversion from outlet gas composition + description: CO and CO2 conversion (dimensionless, 0-1) calculated from inlet and outlet gas concentrations. + Specific analytical instrument not stated in dataset files; gas chromatography is the standard method + for this reaction. + other_identifier: + - notation: doi:10.1021/acs.iecr.1c00389 + description: Related publication DOI +is_about_entity: +- id: coremeta4cat:CAT_2d6m-exeb_all + title: 16 supported Ni catalyst samples (this screening series) + description: Supported Ni catalysts on Al2O3, SiO2, ZrO2, TiO2, and MgAl2O4, Ni loading 5-40.8 wt%. + See used_catalyst under is_about_activity above for per-sample detail (particle size, BET surface + area, catalyst mass). diff --git a/docs/assets/examples/CatalysisDataset-32x1-99x6.json b/docs/assets/examples/CatalysisDataset-32x1-99x6.json new file mode 100644 index 000000000..47218c46a --- /dev/null +++ b/docs/assets/examples/CatalysisDataset-32x1-99x6.json @@ -0,0 +1,1182 @@ +{ + "id": "hdl:21.11165/4cat/32x1-99x6", + "title": [ + "Support Engineering with Phosphorus: Tuning the Palladium-Catalyzed Selective Hydrogenation of α,β-Unsaturated Aldehydes" + ], + "description": [ + "Catalyst characterization (BET, ICP-AES, PXRD, DRIFT, IR) and catalytic testing data for a series of Pd/P catalysts (nominal 2 wt% Pd, 0-5 wt% P) on Al2O3 and SiO2 supports, investigating how phosphorus modification of the support tunes the Pd-catalyzed selective hydrogenation of cinnamyl alcohol (CAL) and citral. Catalytic performance was screened via Central Composite Design (Al2O3/CAL, 27 runs) and full-factorial designs (SiO2/CAL, Al2O3/citral, SiO2/citral; 9 runs each) varying temperature (30-70 C), pressure (1-9 bar), phosphorus loading, and reaction time. TEM is mentioned in the original repository description but no TEM data files are included in the deposited dataset." + ], + "rdf_type": { + "id": "VOC4CAT:0007001", + "title": "heterogeneous catalysis" + }, + "keyword": [ + "Chemistry", + "Engineering", + "Catalysis", + "Heterogeneous catalysis", + "Palladium catalyst", + "Phosphorus modification", + "Selective hydrogenation", + "Cinnamyl alcohol", + "Citral" + ], + "creator": [ + { + "name": [ + "Rang, Fabian" + ] + }, + { + "name": [ + "Hanf, Schirin" + ] + }, + { + "name": [ + "Holtermann, Birger" + ] + }, + { + "name": [ + "Eggeler, Yolita" + ] + }, + { + "name": [ + "Barth, Simon" + ] + }, + { + "name": [ + "Grunwaldt, Jan-Dierk" + ] + } + ], + "publisher": { + "name": [ + "NFDI4Cat Central Data Repository" + ] + }, + "release_date": "2026-03-11", + "dataset_distribution": [ + { + "access_URL": [ + { + "id": "https://hdl.handle.net/21.11165/4cat/32x1-99x6", + "title": "Repository landing page" + } + ], + "description": [ + "Repository landing page providing access to the characterization and catalytic testing data files." + ], + "licence": { + "id": "https://creativecommons.org/licenses/by/4.0/", + "title": "CC BY 4.0" + } + } + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + }, + { + "notation": "doi:10.1021/ac0702802", + "description": "Methodology reference cited for the DRIFT pseudo-absorbance conversion (not this dataset's own publication)" + } + ], + "was_generated_by": [ + { + "id": "coremeta4cat:CHAR_32x1-99x6_BET", + "title": [ + "BET surface area analysis (10 catalysts)" + ], + "description": [ + "Brunauer-Emmett-Teller specific surface area determination for all 10 Pd/P-Al2O3 and Pd/P-SiO2 catalysts (0-5 wt% nominal P loading). Surface area ranged 72-126 m2/g, generally decreasing with increasing P loading (bet_results.txt)." + ], + "rdf_type": { + "id": "ENM:0000064", + "title": "BET analysis" + }, + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_32x1-99x6_BET", + "title": "BET surface area analyser", + "description": "Instrument model not specified in the source dataset files." + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_0P", + "title": "Pd/Al2O3", + "description": "Pd on Al2O3, P-free reference" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", + "title": "Pd/1P/Al2O3", + "description": "Pd on Al2O3, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_2P", + "title": "Pd/2P/Al2O3", + "description": "Pd on Al2O3, nominal 2 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", + "title": "Pd/3P/Al2O3", + "description": "Pd on Al2O3, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_4P", + "title": "Pd/4P/Al2O3", + "description": "Pd on Al2O3, nominal 4 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", + "title": "Pd/5P/Al2O3", + "description": "Pd on Al2O3, nominal 5 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_0P", + "title": "Pd/SiO2", + "description": "Pd on SiO2, P-free reference" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", + "title": "Pd/1P/SiO2", + "description": "Pd on SiO2, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", + "title": "Pd/3P/SiO2", + "description": "Pd on SiO2, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", + "title": "Pd/5P/SiO2", + "description": "Pd on SiO2, nominal 5 wt% P" + } + ], + "realized_plan": { + "id": "coremeta4cat:CHAR_32x1-99x6_BET_method", + "title": "N2 physisorption BET method", + "description": "Standard N2 physisorption at liquid-nitrogen temperature (-196C), Brunauer-Emmett-Teller analysis. Adsorbate gas and measurement temperature not explicitly stated in bet_results.txt; assumed standard BET convention." + }, + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ], + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_32x1-99x6_DRIFT", + "title": [ + "DRIFT CO-adsorption spectroscopy (4 catalysts)" + ], + "description": [ + "Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed at room temperature, for 4 catalysts (Pd/Al2O3, Pd/3P/Al2O3, Pd/SiO2, Pd/3P/SiO2). Spectra converted to pseudo-absorbance (log(1/reflectance)) per Anal. Chem. 2007, 79, 10, 3912-3918 (DOI 10.1021/ac0702802) and baseline-corrected (info_drifts.txt); OriginPro 2023 used for analysis/plotting." + ], + "rdf_type": { + "id": "CHMO:0000645", + "title": "diffuse reflectance infrared Fourier transform spectroscopy" + }, + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_32x1-99x6_DRIFT", + "title": "FTIR spectrometer with DRIFT accessory", + "description": "Instrument model not specified in the source dataset files." + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_0P", + "title": "Pd/Al2O3", + "description": "Pd on Al2O3, P-free reference" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", + "title": "Pd/3P/Al2O3", + "description": "Pd on Al2O3, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_0P", + "title": "Pd/SiO2", + "description": "Pd on SiO2, P-free reference" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", + "title": "Pd/3P/SiO2", + "description": "Pd on SiO2, nominal 3 wt% P" + } + ], + "realized_plan": { + "id": "coremeta4cat:CHAR_32x1-99x6_DRIFT_method", + "title": "CO-adsorption DRIFT method", + "description": "CO adsorption at room temperature; pseudo-absorbance = log(1/reflectance)." + }, + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ], + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_32x1-99x6_ICPAES", + "title": [ + "ICP-AES elemental composition analysis (8 catalysts)" + ], + "description": [ + "Inductively coupled plasma atomic emission spectroscopy for bulk Pd and P content of the 8 P-modified catalysts (measured Pd 1.8-2.0 wt%, P 0.8-4.8 wt%, deviating somewhat from nominal loadings; icp_results.txt). P-free reference catalysts (Pd/Al2O3, Pd/SiO2) were not analysed by ICP-AES." + ], + "rdf_type": { + "id": "CHMO:0000267", + "title": "inductively coupled plasma atomic emission spectroscopy" + }, + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_32x1-99x6_ICPAES", + "title": "ICP-AES spectrometer", + "description": "Instrument model not specified in the source dataset files." + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", + "title": "Pd/1P/Al2O3", + "description": "Pd on Al2O3, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_2P", + "title": "Pd/2P/Al2O3", + "description": "Pd on Al2O3, nominal 2 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", + "title": "Pd/3P/Al2O3", + "description": "Pd on Al2O3, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_4P", + "title": "Pd/4P/Al2O3", + "description": "Pd on Al2O3, nominal 4 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", + "title": "Pd/5P/Al2O3", + "description": "Pd on Al2O3, nominal 5 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", + "title": "Pd/1P/SiO2", + "description": "Pd on SiO2, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", + "title": "Pd/3P/SiO2", + "description": "Pd on SiO2, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", + "title": "Pd/5P/SiO2", + "description": "Pd on SiO2, nominal 5 wt% P" + } + ], + "realized_plan": { + "id": "coremeta4cat:CHAR_32x1-99x6_ICPAES_method", + "title": "ICP-AES elemental analysis method", + "description": "Elements analyzed: Pd, P. Results reported in wt% (icp_results.txt)." + }, + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ], + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_32x1-99x6_IR", + "title": [ + "Infrared spectroscopy (6 catalysts)" + ], + "description": [ + "Infrared spectroscopy of the 6 P-modified catalysts (1, 3, 5 wt% nominal P on Al2O3 and SiO2). Wavenumber range ~400-3599 cm-1, 3319 data points per file, pseudo-absorbance convention consistent with the DRIFT data." + ], + "rdf_type": { + "id": "CHMO:0000630", + "title": "infrared spectroscopy" + }, + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_32x1-99x6_IR", + "title": "FTIR spectrometer", + "description": "Instrument model not specified in the source dataset files." + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", + "title": "Pd/1P/Al2O3", + "description": "Pd on Al2O3, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", + "title": "Pd/3P/Al2O3", + "description": "Pd on Al2O3, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", + "title": "Pd/5P/Al2O3", + "description": "Pd on Al2O3, nominal 5 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", + "title": "Pd/1P/SiO2", + "description": "Pd on SiO2, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", + "title": "Pd/3P/SiO2", + "description": "Pd on SiO2, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", + "title": "Pd/5P/SiO2", + "description": "Pd on SiO2, nominal 5 wt% P" + } + ], + "realized_plan": { + "id": "coremeta4cat:CHAR_32x1-99x6_IR_method", + "title": "Infrared spectroscopy method", + "description": "Wavenumber range ~400-3599 cm-1; pseudo-absorbance units." + }, + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ], + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_32x1-99x6_PXRD", + "title": [ + "Powder XRD phase analysis (10 catalysts)" + ], + "description": [ + "Powder X-ray diffraction for phase identification of all 10 Pd/P-Al2O3 and Pd/P-SiO2 catalysts, plus a P/SiO2 support-only reference sample without Pd (file PXRD_1PSiO2.xy). Two-theta range ~2-92 degrees, step size 0.015 degrees (most files); two files (nominal 5 wt% P samples) cover a shorter range ~2-63.5 degrees." + ], + "rdf_type": { + "id": "CHMO:0000158", + "title": "powder X-ray diffraction" + }, + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_32x1-99x6_PXRD", + "title": "X-ray diffractometer", + "description": "Instrument model not specified in the source dataset files." + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_0P", + "title": "Pd/Al2O3", + "description": "Pd on Al2O3, P-free reference" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", + "title": "Pd/1P/Al2O3", + "description": "Pd on Al2O3, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_2P", + "title": "Pd/2P/Al2O3", + "description": "Pd on Al2O3, nominal 2 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", + "title": "Pd/3P/Al2O3", + "description": "Pd on Al2O3, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_4P", + "title": "Pd/4P/Al2O3", + "description": "Pd on Al2O3, nominal 4 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", + "title": "Pd/5P/Al2O3", + "description": "Pd on Al2O3, nominal 5 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_0P", + "title": "Pd/SiO2", + "description": "Pd on SiO2, P-free reference" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", + "title": "Pd/1P/SiO2", + "description": "Pd on SiO2, nominal 1 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", + "title": "Pd/3P/SiO2", + "description": "Pd on SiO2, nominal 3 wt% P" + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", + "title": "Pd/5P/SiO2", + "description": "Pd on SiO2, nominal 5 wt% P" + } + ], + "realized_plan": { + "id": "coremeta4cat:CHAR_32x1-99x6_PXRD_method", + "title": "Powder XRD measurement method", + "description": "Two-theta scan, ~2-92 degrees, step size 0.015 degrees. One file (PXRD_1PSiO2.xy) is a Pd-free P/SiO2 support reference; one file (PXRD_Pd5Al2O3.xy) is missing the 'P' in its name but is interpreted as the nominal 5 wt% P/Al2O3 sample based on the file series context (matches ICP sample FR507)." + }, + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ], + "activity_designator": "Characterization" + } + ], + "is_about_activity": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_Al2O3", + "reaction_name": [ + "selective hydrogenation of cinnamyl alcohol" + ], + "title": [ + "Selective hydrogenation of cinnamyl alcohol over Pd-P/Al2O3 catalysts" + ], + "description": [ + "Selective hydrogenation of cinnamyl alcohol (CAL) over 6 Pd/P/Al2O3 catalysts (P loading 0-5 wt%, ~2 wt% Pd) in a Central Composite Design (27 runs) exploring temperature, pressure, phosphorus loading, and time. An initial fixed-condition screening (50C/5bar/30min, hot-filtration leaching test) gave CAL conversion/HCAL yield of 32/30% (Pd/Al2O3) and 45/42% (Pd/3P/Al2O3). Conversion ranged 6-96%, yield 6-90% across the 27-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_CCD_CAL')." + ], + "rdf_type": { + "id": "VOC4CAT:0000260", + "title": "hydrogenation" + }, + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_0P", + "title": "Pd/Al2O3", + "description": "Pd on Al2O3 support, unmodified (P-free) reference catalyst", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 119.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", + "title": "Pd/1P/Al2O3 (nominal 1 wt% P)", + "description": "Pd on Al2O3 support, nominal 1 wt% P (phosphorus modifier)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 1.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured Pd loading (icp_results.txt)" + }, + { + "value": 0.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured P loading (icp_results.txt)" + }, + { + "value": 118.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_2P", + "title": "Pd/2P/Al2O3 (nominal 2 wt% P)", + "description": "Pd on Al2O3 support, nominal 2 wt% P (phosphorus modifier)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 2.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured Pd loading (icp_results.txt)" + }, + { + "value": 2.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured P loading (icp_results.txt)" + }, + { + "value": 116.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", + "title": "Pd/3P/Al2O3 (nominal 3 wt% P)", + "description": "Pd on Al2O3 support, nominal 3 wt% P (phosphorus modifier)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 1.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured Pd loading (icp_results.txt)" + }, + { + "value": 2.5, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured P loading (icp_results.txt)" + }, + { + "value": 105.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_4P", + "title": "Pd/4P/Al2O3 (nominal 4 wt% P)", + "description": "Pd on Al2O3 support, nominal 4 wt% P (phosphorus modifier)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 2.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured Pd loading (icp_results.txt)" + }, + { + "value": 3.7, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured P loading (icp_results.txt)" + }, + { + "value": 112.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", + "title": "Pd/5P/Al2O3 (nominal 5 wt% P)", + "description": "Pd on Al2O3 support, nominal 5 wt% P (phosphorus modifier)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 1.9, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured Pd loading (icp_results.txt)" + }, + { + "value": 4.6, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured P loading (icp_results.txt)" + }, + { + "value": 108.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + } + ], + "used_reactant": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_substrate", + "title": "cinnamyl alcohol", + "rdf_type": { + "id": "CHEBI:15554", + "title": "cinnamyl alcohol" + } + }, + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_H2", + "title": "hydrogen", + "rdf_type": { + "id": "CHEBI:18276", + "title": "molecular hydrogen" + } + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_reactor", + "title": "batch pressurized reactor", + "description": "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." + } + ], + "reactor_temperature_range": [ + { + "min_value": 303.15, + "max_value": 343.15, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature", + "unit": "https://qudt.org/vocab/unit/K", + "description": "Temperature range explored in the design of experiments (catalytic_data.xlsx)" + } + ], + "experiment_pressure": [ + { + "value": 1.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/BAR", + "description": "Minimum pressure in the design space" + }, + { + "value": 9.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/BAR", + "description": "Maximum pressure in the design space" + } + ], + "product_identification_method": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_product_id", + "title": "Conversion/yield quantification", + "description": "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." + } + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ] + }, + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_SiO2", + "reaction_name": [ + "selective hydrogenation of cinnamyl alcohol" + ], + "title": [ + "Selective hydrogenation of cinnamyl alcohol over Pd-P/SiO2 catalysts" + ], + "description": [ + "Selective hydrogenation of cinnamyl alcohol (CAL) over 4 Pd/P/SiO2 catalysts (P loading 0-5 wt%, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and time. An initial fixed-condition screening (50C/5bar/30min, hot-filtration leaching test) gave CAL conversion/HCAL yield of 23/22% (Pd/SiO2) and 78/40% (Pd/3P/SiO2). Conversion ranged 12-100%, yield 9-56% across the 9-run design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_CAL')." + ], + "rdf_type": { + "id": "VOC4CAT:0000260", + "title": "hydrogenation" + }, + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_0P", + "title": "Pd/SiO2", + "description": "Pd on SiO2 support, unmodified (P-free) reference catalyst", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 126.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", + "title": "Pd/1P/SiO2 (nominal 1 wt% P)", + "description": "Pd on SiO2 support, nominal 1 wt% P (phosphorus modifier)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 2.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured Pd loading (icp_results.txt)" + }, + { + "value": 1.1, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured P loading (icp_results.txt)" + }, + { + "value": 118.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", + "title": "Pd/3P/SiO2 (nominal 3 wt% P)", + "description": "Pd on SiO2 support, nominal 3 wt% P (phosphorus modifier)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 1.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured Pd loading (icp_results.txt)" + }, + { + "value": 2.6, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured P loading (icp_results.txt)" + }, + { + "value": 98.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", + "title": "Pd/5P/SiO2 (nominal 5 wt% P)", + "description": "Pd on SiO2 support, nominal 5 wt% P (phosphorus modifier)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 2.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured Pd loading (icp_results.txt)" + }, + { + "value": 4.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured P loading (icp_results.txt)" + }, + { + "value": 72.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + } + ], + "used_reactant": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_SiO2_substrate", + "title": "cinnamyl alcohol", + "rdf_type": { + "id": "CHEBI:15554", + "title": "cinnamyl alcohol" + } + }, + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_SiO2_H2", + "title": "hydrogen", + "rdf_type": { + "id": "CHEBI:18276", + "title": "molecular hydrogen" + } + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_SiO2_reactor", + "title": "batch pressurized reactor", + "description": "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." + } + ], + "reactor_temperature_range": [ + { + "min_value": 303.15, + "max_value": 343.15, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature", + "unit": "https://qudt.org/vocab/unit/K", + "description": "Temperature range explored in the design of experiments (catalytic_data.xlsx)" + } + ], + "experiment_pressure": [ + { + "value": 1.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/BAR", + "description": "Minimum pressure in the design space" + }, + { + "value": 9.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/BAR", + "description": "Maximum pressure in the design space" + } + ], + "product_identification_method": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_CAL_SiO2_product_id", + "title": "Conversion/yield quantification", + "description": "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." + } + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ] + }, + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_Al2O3", + "reaction_name": [ + "selective hydrogenation of citral" + ], + "title": [ + "Selective hydrogenation of citral over Pd-P/Al2O3 catalysts" + ], + "description": [ + "Selective hydrogenation of citral over 3 Pd/P/Al2O3 catalysts (1, 3, 5 wt% nominal P loading, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and time. Conversion ranged 15-85%, yield 15-65% across the 9-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_FF_Citral')." + ], + "rdf_type": { + "id": "VOC4CAT:0000260", + "title": "hydrogenation" + }, + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_1P", + "title": "Pd/1P/Al2O3 (nominal 1 wt% P)", + "description": "Pd on Al2O3 support, nominal 1 wt% P (phosphorus modifier)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 1.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured Pd loading (icp_results.txt)" + }, + { + "value": 0.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured P loading (icp_results.txt)" + }, + { + "value": 118.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_3P", + "title": "Pd/3P/Al2O3 (nominal 3 wt% P)", + "description": "Pd on Al2O3 support, nominal 3 wt% P (phosphorus modifier)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 1.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured Pd loading (icp_results.txt)" + }, + { + "value": 2.5, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured P loading (icp_results.txt)" + }, + { + "value": 105.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_Al2O3_5P", + "title": "Pd/5P/Al2O3 (nominal 5 wt% P)", + "description": "Pd on Al2O3 support, nominal 5 wt% P (phosphorus modifier)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 1.9, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured Pd loading (icp_results.txt)" + }, + { + "value": 4.6, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured P loading (icp_results.txt)" + }, + { + "value": 108.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + } + ], + "used_reactant": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_substrate", + "title": "citral", + "rdf_type": { + "id": "CHEBI:29085", + "title": "citral" + } + }, + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_H2", + "title": "hydrogen", + "rdf_type": { + "id": "CHEBI:18276", + "title": "molecular hydrogen" + } + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_reactor", + "title": "batch pressurized reactor", + "description": "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." + } + ], + "reactor_temperature_range": [ + { + "min_value": 303.15, + "max_value": 343.15, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature", + "unit": "https://qudt.org/vocab/unit/K", + "description": "Temperature range explored in the design of experiments (catalytic_data.xlsx)" + } + ], + "experiment_pressure": [ + { + "value": 1.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/BAR", + "description": "Minimum pressure in the design space" + }, + { + "value": 9.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/BAR", + "description": "Maximum pressure in the design space" + } + ], + "product_identification_method": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_product_id", + "title": "Conversion/yield quantification", + "description": "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." + } + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ] + }, + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_SiO2", + "reaction_name": [ + "selective hydrogenation of citral" + ], + "title": [ + "Selective hydrogenation of citral over Pd-P/SiO2 catalysts" + ], + "description": [ + "Selective hydrogenation of citral over 3 Pd/P/SiO2 catalysts (1, 3, 5 wt% nominal P loading, ~2 wt% Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and time. Conversion ranged 11-100%, yield 11-84% across the 9-run design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_Citral')." + ], + "rdf_type": { + "id": "VOC4CAT:0000260", + "title": "hydrogenation" + }, + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_1P", + "title": "Pd/1P/SiO2 (nominal 1 wt% P)", + "description": "Pd on SiO2 support, nominal 1 wt% P (phosphorus modifier)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 2.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured Pd loading (icp_results.txt)" + }, + { + "value": 1.1, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured P loading (icp_results.txt)" + }, + { + "value": 118.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_3P", + "title": "Pd/3P/SiO2 (nominal 3 wt% P)", + "description": "Pd on SiO2 support, nominal 3 wt% P (phosphorus modifier)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 1.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured Pd loading (icp_results.txt)" + }, + { + "value": 2.6, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured P loading (icp_results.txt)" + }, + { + "value": 98.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + }, + { + "id": "coremeta4cat:CAT_32x1-99x6_SiO2_5P", + "title": "Pd/5P/SiO2 (nominal 5 wt% P)", + "description": "Pd on SiO2 support, nominal 5 wt% P (phosphorus modifier)", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 2.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured Pd loading (icp_results.txt)" + }, + { + "value": 4.8, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "ICP-AES measured P loading (icp_results.txt)" + }, + { + "value": 72.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea", + "unit": "M2-PER-GM", + "description": "BET specific surface area (bet_results.txt)" + } + ] + } + ], + "used_reactant": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_SiO2_substrate", + "title": "citral", + "rdf_type": { + "id": "CHEBI:29085", + "title": "citral" + } + }, + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_SiO2_H2", + "title": "hydrogen", + "rdf_type": { + "id": "CHEBI:18276", + "title": "molecular hydrogen" + } + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_SiO2_reactor", + "title": "batch pressurized reactor", + "description": "Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific reactor model not stated in the source dataset files." + } + ], + "reactor_temperature_range": [ + { + "min_value": 303.15, + "max_value": 343.15, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature", + "unit": "https://qudt.org/vocab/unit/K", + "description": "Temperature range explored in the design of experiments (catalytic_data.xlsx)" + } + ], + "experiment_pressure": [ + { + "value": 1.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/BAR", + "description": "Minimum pressure in the design space" + }, + { + "value": 9.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/BAR", + "description": "Maximum pressure in the design space" + } + ], + "product_identification_method": [ + { + "id": "coremeta4cat:REAC_32x1-99x6_Citral_SiO2_product_id", + "title": "Conversion/yield quantification", + "description": "Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. Specific analytical instrument not stated in the source dataset files; GC is the standard method for this reaction class." + } + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/32x1-99x6" + } + ] + } + ], + "is_about_entity": [ + { + "id": "coremeta4cat:CAT_32x1-99x6_all", + "title": "10 Pd/P catalyst samples (Al2O3 and SiO2 supports)", + "description": "Pd catalysts (nominal 2 wt% Pd) with 0-5 wt% nominal phosphorus loading on Al2O3 (6 samples) and SiO2 (4 samples) supports. See used_catalyst under is_about_activity and evaluated_entity under was_generated_by above for per-sample detail (ICP-AES loading, BET surface area)." + } + ] +} diff --git a/docs/assets/examples/CatalysisDataset-32x1-99x6.yaml b/docs/assets/examples/CatalysisDataset-32x1-99x6.yaml new file mode 100644 index 000000000..79734b29e --- /dev/null +++ b/docs/assets/examples/CatalysisDataset-32x1-99x6.yaml @@ -0,0 +1,784 @@ +--- +id: hdl:21.11165/4cat/32x1-99x6 +title: +- 'Support Engineering with Phosphorus: Tuning the Palladium-Catalyzed Selective Hydrogenation of α,β-Unsaturated + Aldehydes' +description: +- Catalyst characterization (BET, ICP-AES, PXRD, DRIFT, IR) and catalytic testing data for a series of + Pd/P catalysts (nominal 2 wt% Pd, 0-5 wt% P) on Al2O3 and SiO2 supports, investigating how phosphorus + modification of the support tunes the Pd-catalyzed selective hydrogenation of cinnamyl alcohol (CAL) + and citral. Catalytic performance was screened via Central Composite Design (Al2O3/CAL, 27 runs) and + full-factorial designs (SiO2/CAL, Al2O3/citral, SiO2/citral; 9 runs each) varying temperature (30-70 + C), pressure (1-9 bar), phosphorus loading, and reaction time. TEM is mentioned in the original repository + description but no TEM data files are included in the deposited dataset. +rdf_type: + id: VOC4CAT:0007001 + title: heterogeneous catalysis +keyword: +- Chemistry +- Engineering +- Catalysis +- Heterogeneous catalysis +- Palladium catalyst +- Phosphorus modification +- Selective hydrogenation +- Cinnamyl alcohol +- Citral +creator: +- name: + - Rang, Fabian +- name: + - Hanf, Schirin +- name: + - Holtermann, Birger +- name: + - Eggeler, Yolita +- name: + - Barth, Simon +- name: + - Grunwaldt, Jan-Dierk +publisher: + name: + - NFDI4Cat Central Data Repository +release_date: '2026-03-11' +dataset_distribution: +- access_URL: + - id: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + title: Repository landing page + description: + - Repository landing page providing access to the characterization and catalytic testing data files. + licence: + id: https://creativecommons.org/licenses/by/4.0/ + title: CC BY 4.0 +other_identifier: +- notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 +- notation: doi:10.1021/ac0702802 + description: Methodology reference cited for the DRIFT pseudo-absorbance conversion (not this dataset's + own publication) +was_generated_by: +- id: coremeta4cat:CHAR_32x1-99x6_BET + title: + - BET surface area analysis (10 catalysts) + description: + - Brunauer-Emmett-Teller specific surface area determination for all 10 Pd/P-Al2O3 and Pd/P-SiO2 catalysts + (0-5 wt% nominal P loading). Surface area ranged 72-126 m2/g, generally decreasing with increasing + P loading (bet_results.txt). + rdf_type: + id: ENM:0000064 + title: BET analysis + carried_out_by: + - id: coremeta4cat:DEV_32x1-99x6_BET + title: BET surface area analyser + description: Instrument model not specified in the source dataset files. + evaluated_entity: + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_0P + title: Pd/Al2O3 + description: Pd on Al2O3, P-free reference + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 + description: Pd on Al2O3, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_2P + title: Pd/2P/Al2O3 + description: Pd on Al2O3, nominal 2 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 + description: Pd on Al2O3, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_4P + title: Pd/4P/Al2O3 + description: Pd on Al2O3, nominal 4 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 + description: Pd on Al2O3, nominal 5 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_0P + title: Pd/SiO2 + description: Pd on SiO2, P-free reference + - id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 + description: Pd on SiO2, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 + description: Pd on SiO2, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 + description: Pd on SiO2, nominal 5 wt% P + realized_plan: + id: coremeta4cat:CHAR_32x1-99x6_BET_method + title: N2 physisorption BET method + description: Standard N2 physisorption at liquid-nitrogen temperature (-196C), Brunauer-Emmett-Teller + analysis. Adsorbate gas and measurement temperature not explicitly stated in bet_results.txt; assumed + standard BET convention. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + activity_designator: Characterization +- id: coremeta4cat:CHAR_32x1-99x6_DRIFT + title: + - DRIFT CO-adsorption spectroscopy (4 catalysts) + description: + - Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed at room temperature, for + 4 catalysts (Pd/Al2O3, Pd/3P/Al2O3, Pd/SiO2, Pd/3P/SiO2). Spectra converted to pseudo-absorbance (log(1/reflectance)) + per Anal. Chem. 2007, 79, 10, 3912-3918 (DOI 10.1021/ac0702802) and baseline-corrected (info_drifts.txt); + OriginPro 2023 used for analysis/plotting. + rdf_type: + id: CHMO:0000645 + title: diffuse reflectance infrared Fourier transform spectroscopy + carried_out_by: + - id: coremeta4cat:DEV_32x1-99x6_DRIFT + title: FTIR spectrometer with DRIFT accessory + description: Instrument model not specified in the source dataset files. + evaluated_entity: + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_0P + title: Pd/Al2O3 + description: Pd on Al2O3, P-free reference + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 + description: Pd on Al2O3, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_0P + title: Pd/SiO2 + description: Pd on SiO2, P-free reference + - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 + description: Pd on SiO2, nominal 3 wt% P + realized_plan: + id: coremeta4cat:CHAR_32x1-99x6_DRIFT_method + title: CO-adsorption DRIFT method + description: CO adsorption at room temperature; pseudo-absorbance = log(1/reflectance). + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + activity_designator: Characterization +- id: coremeta4cat:CHAR_32x1-99x6_ICPAES + title: + - ICP-AES elemental composition analysis (8 catalysts) + description: + - Inductively coupled plasma atomic emission spectroscopy for bulk Pd and P content of the 8 P-modified + catalysts (measured Pd 1.8-2.0 wt%, P 0.8-4.8 wt%, deviating somewhat from nominal loadings; icp_results.txt). + P-free reference catalysts (Pd/Al2O3, Pd/SiO2) were not analysed by ICP-AES. + rdf_type: + id: CHMO:0000267 + title: inductively coupled plasma atomic emission spectroscopy + carried_out_by: + - id: coremeta4cat:DEV_32x1-99x6_ICPAES + title: ICP-AES spectrometer + description: Instrument model not specified in the source dataset files. + evaluated_entity: + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 + description: Pd on Al2O3, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_2P + title: Pd/2P/Al2O3 + description: Pd on Al2O3, nominal 2 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 + description: Pd on Al2O3, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_4P + title: Pd/4P/Al2O3 + description: Pd on Al2O3, nominal 4 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 + description: Pd on Al2O3, nominal 5 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 + description: Pd on SiO2, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 + description: Pd on SiO2, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 + description: Pd on SiO2, nominal 5 wt% P + realized_plan: + id: coremeta4cat:CHAR_32x1-99x6_ICPAES_method + title: ICP-AES elemental analysis method + description: 'Elements analyzed: Pd, P. Results reported in wt% (icp_results.txt).' + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + activity_designator: Characterization +- id: coremeta4cat:CHAR_32x1-99x6_IR + title: + - Infrared spectroscopy (6 catalysts) + description: + - Infrared spectroscopy of the 6 P-modified catalysts (1, 3, 5 wt% nominal P on Al2O3 and SiO2). Wavenumber + range ~400-3599 cm-1, 3319 data points per file, pseudo-absorbance convention consistent with the + DRIFT data. + rdf_type: + id: CHMO:0000630 + title: infrared spectroscopy + carried_out_by: + - id: coremeta4cat:DEV_32x1-99x6_IR + title: FTIR spectrometer + description: Instrument model not specified in the source dataset files. + evaluated_entity: + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 + description: Pd on Al2O3, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 + description: Pd on Al2O3, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 + description: Pd on Al2O3, nominal 5 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 + description: Pd on SiO2, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 + description: Pd on SiO2, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 + description: Pd on SiO2, nominal 5 wt% P + realized_plan: + id: coremeta4cat:CHAR_32x1-99x6_IR_method + title: Infrared spectroscopy method + description: Wavenumber range ~400-3599 cm-1; pseudo-absorbance units. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + activity_designator: Characterization +- id: coremeta4cat:CHAR_32x1-99x6_PXRD + title: + - Powder XRD phase analysis (10 catalysts) + description: + - Powder X-ray diffraction for phase identification of all 10 Pd/P-Al2O3 and Pd/P-SiO2 catalysts, plus + a P/SiO2 support-only reference sample without Pd (file PXRD_1PSiO2.xy). Two-theta range ~2-92 degrees, + step size 0.015 degrees (most files); two files (nominal 5 wt% P samples) cover a shorter range ~2-63.5 + degrees. + rdf_type: + id: CHMO:0000158 + title: powder X-ray diffraction + carried_out_by: + - id: coremeta4cat:DEV_32x1-99x6_PXRD + title: X-ray diffractometer + description: Instrument model not specified in the source dataset files. + evaluated_entity: + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_0P + title: Pd/Al2O3 + description: Pd on Al2O3, P-free reference + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 + description: Pd on Al2O3, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_2P + title: Pd/2P/Al2O3 + description: Pd on Al2O3, nominal 2 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 + description: Pd on Al2O3, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_4P + title: Pd/4P/Al2O3 + description: Pd on Al2O3, nominal 4 wt% P + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 + description: Pd on Al2O3, nominal 5 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_0P + title: Pd/SiO2 + description: Pd on SiO2, P-free reference + - id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 + description: Pd on SiO2, nominal 1 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 + description: Pd on SiO2, nominal 3 wt% P + - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 + description: Pd on SiO2, nominal 5 wt% P + realized_plan: + id: coremeta4cat:CHAR_32x1-99x6_PXRD_method + title: Powder XRD measurement method + description: Two-theta scan, ~2-92 degrees, step size 0.015 degrees. One file (PXRD_1PSiO2.xy) is + a Pd-free P/SiO2 support reference; one file (PXRD_Pd5Al2O3.xy) is missing the 'P' in its name but + is interpreted as the nominal 5 wt% P/Al2O3 sample based on the file series context (matches ICP + sample FR507). + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 + activity_designator: Characterization +is_about_activity: +- id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3 + reaction_name: + - selective hydrogenation of cinnamyl alcohol + title: + - Selective hydrogenation of cinnamyl alcohol over Pd-P/Al2O3 catalysts + description: + - Selective hydrogenation of cinnamyl alcohol (CAL) over 6 Pd/P/Al2O3 catalysts (P loading 0-5 wt%, + ~2 wt% Pd) in a Central Composite Design (27 runs) exploring temperature, pressure, phosphorus loading, + and time. An initial fixed-condition screening (50C/5bar/30min, hot-filtration leaching test) gave + CAL conversion/HCAL yield of 32/30% (Pd/Al2O3) and 45/42% (Pd/3P/Al2O3). Conversion ranged 6-96%, + yield 6-90% across the 27-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_CCD_CAL'). + rdf_type: + id: VOC4CAT:0000260 + title: hydrogenation + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + used_catalyst: + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_0P + title: Pd/Al2O3 + description: Pd on Al2O3 support, unmodified (P-free) reference catalyst + has_physical_state: SOLID + has_quantitative_attribute: + - value: 119.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 (nominal 1 wt% P) + description: Pd on Al2O3 support, nominal 1 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 1.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured Pd loading (icp_results.txt) + - value: 0.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured P loading (icp_results.txt) + - value: 118.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_2P + title: Pd/2P/Al2O3 (nominal 2 wt% P) + description: Pd on Al2O3 support, nominal 2 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 2.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured Pd loading (icp_results.txt) + - value: 2.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured P loading (icp_results.txt) + - value: 116.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 (nominal 3 wt% P) + description: Pd on Al2O3 support, nominal 3 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 1.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured Pd loading (icp_results.txt) + - value: 2.5 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured P loading (icp_results.txt) + - value: 105.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_4P + title: Pd/4P/Al2O3 (nominal 4 wt% P) + description: Pd on Al2O3 support, nominal 4 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 2.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured Pd loading (icp_results.txt) + - value: 3.7 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured P loading (icp_results.txt) + - value: 112.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 (nominal 5 wt% P) + description: Pd on Al2O3 support, nominal 5 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 1.9 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured Pd loading (icp_results.txt) + - value: 4.6 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured P loading (icp_results.txt) + - value: 108.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + used_reactant: + - id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_substrate + title: cinnamyl alcohol + rdf_type: + id: CHEBI:15554 + title: cinnamyl alcohol + - id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_H2 + title: hydrogen + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + used_reactor: + - id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_reactor + title: batch pressurized reactor + description: Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 + bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific + reactor model not stated in the source dataset files. + reactor_temperature_range: + - min_value: 303.15 + max_value: 343.15 + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + unit: https://qudt.org/vocab/unit/K + description: Temperature range explored in the design of experiments (catalytic_data.xlsx) + experiment_pressure: + - value: 1.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + description: Minimum pressure in the design space + - value: 9.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + description: Maximum pressure in the design space + product_identification_method: + - id: coremeta4cat:REAC_32x1-99x6_CAL_Al2O3_product_id + title: Conversion/yield quantification + description: Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. + Specific analytical instrument not stated in the source dataset files; GC is the standard method + for this reaction class. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 +- id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2 + reaction_name: + - selective hydrogenation of cinnamyl alcohol + title: + - Selective hydrogenation of cinnamyl alcohol over Pd-P/SiO2 catalysts + description: + - Selective hydrogenation of cinnamyl alcohol (CAL) over 4 Pd/P/SiO2 catalysts (P loading 0-5 wt%, ~2 + wt% Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and + time. An initial fixed-condition screening (50C/5bar/30min, hot-filtration leaching test) gave CAL + conversion/HCAL yield of 23/22% (Pd/SiO2) and 78/40% (Pd/3P/SiO2). Conversion ranged 12-100%, yield + 9-56% across the 9-run design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_CAL'). + rdf_type: + id: VOC4CAT:0000260 + title: hydrogenation + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + used_catalyst: + - id: coremeta4cat:CAT_32x1-99x6_SiO2_0P + title: Pd/SiO2 + description: Pd on SiO2 support, unmodified (P-free) reference catalyst + has_physical_state: SOLID + has_quantitative_attribute: + - value: 126.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + - id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 (nominal 1 wt% P) + description: Pd on SiO2 support, nominal 1 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 2.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured Pd loading (icp_results.txt) + - value: 1.1 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured P loading (icp_results.txt) + - value: 118.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 (nominal 3 wt% P) + description: Pd on SiO2 support, nominal 3 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 1.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured Pd loading (icp_results.txt) + - value: 2.6 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured P loading (icp_results.txt) + - value: 98.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 (nominal 5 wt% P) + description: Pd on SiO2 support, nominal 5 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 2.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured Pd loading (icp_results.txt) + - value: 4.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured P loading (icp_results.txt) + - value: 72.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + used_reactant: + - id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2_substrate + title: cinnamyl alcohol + rdf_type: + id: CHEBI:15554 + title: cinnamyl alcohol + - id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2_H2 + title: hydrogen + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + used_reactor: + - id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2_reactor + title: batch pressurized reactor + description: Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 + bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific + reactor model not stated in the source dataset files. + reactor_temperature_range: + - min_value: 303.15 + max_value: 343.15 + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + unit: https://qudt.org/vocab/unit/K + description: Temperature range explored in the design of experiments (catalytic_data.xlsx) + experiment_pressure: + - value: 1.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + description: Minimum pressure in the design space + - value: 9.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + description: Maximum pressure in the design space + product_identification_method: + - id: coremeta4cat:REAC_32x1-99x6_CAL_SiO2_product_id + title: Conversion/yield quantification + description: Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. + Specific analytical instrument not stated in the source dataset files; GC is the standard method + for this reaction class. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 +- id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3 + reaction_name: + - selective hydrogenation of citral + title: + - Selective hydrogenation of citral over Pd-P/Al2O3 catalysts + description: + - Selective hydrogenation of citral over 3 Pd/P/Al2O3 catalysts (1, 3, 5 wt% nominal P loading, ~2 wt% + Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and time. + Conversion ranged 15-85%, yield 15-65% across the 9-run design (catalytic_data.xlsx, 'Pd-XPAl2O3_FF_Citral'). + rdf_type: + id: VOC4CAT:0000260 + title: hydrogenation + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + used_catalyst: + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_1P + title: Pd/1P/Al2O3 (nominal 1 wt% P) + description: Pd on Al2O3 support, nominal 1 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 1.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured Pd loading (icp_results.txt) + - value: 0.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured P loading (icp_results.txt) + - value: 118.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_3P + title: Pd/3P/Al2O3 (nominal 3 wt% P) + description: Pd on Al2O3 support, nominal 3 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 1.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured Pd loading (icp_results.txt) + - value: 2.5 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured P loading (icp_results.txt) + - value: 105.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + - id: coremeta4cat:CAT_32x1-99x6_Al2O3_5P + title: Pd/5P/Al2O3 (nominal 5 wt% P) + description: Pd on Al2O3 support, nominal 5 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 1.9 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured Pd loading (icp_results.txt) + - value: 4.6 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured P loading (icp_results.txt) + - value: 108.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + used_reactant: + - id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_substrate + title: citral + rdf_type: + id: CHEBI:29085 + title: citral + - id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_H2 + title: hydrogen + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + used_reactor: + - id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_reactor + title: batch pressurized reactor + description: Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 + bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific + reactor model not stated in the source dataset files. + reactor_temperature_range: + - min_value: 303.15 + max_value: 343.15 + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + unit: https://qudt.org/vocab/unit/K + description: Temperature range explored in the design of experiments (catalytic_data.xlsx) + experiment_pressure: + - value: 1.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + description: Minimum pressure in the design space + - value: 9.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + description: Maximum pressure in the design space + product_identification_method: + - id: coremeta4cat:REAC_32x1-99x6_Citral_Al2O3_product_id + title: Conversion/yield quantification + description: Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. + Specific analytical instrument not stated in the source dataset files; GC is the standard method + for this reaction class. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 +- id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2 + reaction_name: + - selective hydrogenation of citral + title: + - Selective hydrogenation of citral over Pd-P/SiO2 catalysts + description: + - Selective hydrogenation of citral over 3 Pd/P/SiO2 catalysts (1, 3, 5 wt% nominal P loading, ~2 wt% + Pd) in a full factorial design (9 runs) exploring temperature, pressure, phosphorus loading, and time. + Conversion ranged 11-100%, yield 11-84% across the 9-run design (catalytic_data.xlsx, 'Pd-XPSiO2_FF_Citral'). + rdf_type: + id: VOC4CAT:0000260 + title: hydrogenation + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + used_catalyst: + - id: coremeta4cat:CAT_32x1-99x6_SiO2_1P + title: Pd/1P/SiO2 (nominal 1 wt% P) + description: Pd on SiO2 support, nominal 1 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 2.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured Pd loading (icp_results.txt) + - value: 1.1 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured P loading (icp_results.txt) + - value: 118.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + - id: coremeta4cat:CAT_32x1-99x6_SiO2_3P + title: Pd/3P/SiO2 (nominal 3 wt% P) + description: Pd on SiO2 support, nominal 3 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 1.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured Pd loading (icp_results.txt) + - value: 2.6 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured P loading (icp_results.txt) + - value: 98.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + - id: coremeta4cat:CAT_32x1-99x6_SiO2_5P + title: Pd/5P/SiO2 (nominal 5 wt% P) + description: Pd on SiO2 support, nominal 5 wt% P (phosphorus modifier) + has_physical_state: SOLID + has_quantitative_attribute: + - value: 2.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured Pd loading (icp_results.txt) + - value: 4.8 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: ICP-AES measured P loading (icp_results.txt) + - value: 72.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/SpecificArea + unit: M2-PER-GM + description: BET specific surface area (bet_results.txt) + used_reactant: + - id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2_substrate + title: citral + rdf_type: + id: CHEBI:29085 + title: citral + - id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2_H2 + title: hydrogen + rdf_type: + id: CHEBI:18276 + title: molecular hydrogen + used_reactor: + - id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2_reactor + title: batch pressurized reactor + description: Batch pressurised reactor (autoclave or similar sealed vessel), inferred from the 1-9 + bar working pressure range and hot-filtration leaching test noted in catalytic_data.xlsx. Specific + reactor model not stated in the source dataset files. + reactor_temperature_range: + - min_value: 303.15 + max_value: 343.15 + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + unit: https://qudt.org/vocab/unit/K + description: Temperature range explored in the design of experiments (catalytic_data.xlsx) + experiment_pressure: + - value: 1.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + description: Minimum pressure in the design space + - value: 9.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + description: Maximum pressure in the design space + product_identification_method: + - id: coremeta4cat:REAC_32x1-99x6_Citral_SiO2_product_id + title: Conversion/yield quantification + description: Substrate conversion and product yield (%) reported with standard deviations in catalytic_data.xlsx. + Specific analytical instrument not stated in the source dataset files; GC is the standard method + for this reaction class. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/32x1-99x6 +is_about_entity: +- id: coremeta4cat:CAT_32x1-99x6_all + title: 10 Pd/P catalyst samples (Al2O3 and SiO2 supports) + description: Pd catalysts (nominal 2 wt% Pd) with 0-5 wt% nominal phosphorus loading on Al2O3 (6 samples) + and SiO2 (4 samples) supports. See used_catalyst under is_about_activity and evaluated_entity under + was_generated_by above for per-sample detail (ICP-AES loading, BET surface area). diff --git a/docs/assets/examples/CatalysisDataset-arp5-s69r.json b/docs/assets/examples/CatalysisDataset-arp5-s69r.json new file mode 100644 index 000000000..cdcfe1f88 --- /dev/null +++ b/docs/assets/examples/CatalysisDataset-arp5-s69r.json @@ -0,0 +1,659 @@ +{ + "id": "hdl:21.11165/4cat/arp5-s69r", + "title": [ + "Carbonylation catalysis of aryl halides through active-site engineering" + ], + "description": [ + "Catalyst characterization (PXRD, DRIFT, CO chemisorption, XPS, STEM) and catalytic testing data for Pd3P/SiO2 (a phosphorus-modified palladium phosphide catalyst, internal code ARNE01) compared against an unmodified Pd/SiO2 reference (ARNE02), for Pd-catalyzed carbonylation reactions of aryl iodides. 31 batch reactor runs span three reaction types: alkoxycarbonylation (27 runs; mainly iodobenzene + ethanol -> ethyl benzoate, exploring reaction time, base, temperature, and substrate/nucleophile scope), phenoxycarbonylation (1 run, phenol nucleophile), and aminocarbonylation (3 runs, aniline nucleophile, 100-140 C). PXRD additionally covers two further Pd3P/SiO2 loading variants (1 wt% and 10 wt% Pd), and STEM additionally covers a recycled/spent Pd3P/SiO2 sample recovered after catalytic testing; STEM method details are documented but no STEM image/data files are included in the deposited dataset." + ], + "rdf_type": { + "id": "VOC4CAT:0007001", + "title": "heterogeneous catalysis" + }, + "keyword": [ + "Chemistry", + "Catalysis", + "Heterogeneous catalysis", + "Palladium catalyst", + "Palladium phosphide", + "Carbonylation", + "Active-site engineering" + ], + "creator": [ + { + "name": [ + "Neyyathala, Arjun" + ] + }, + { + "name": [ + "Jung, Felix" + ] + }, + { + "name": [ + "Barth, Simon" + ] + }, + { + "name": [ + "Feldmann, Claus" + ] + }, + { + "name": [ + "Grunwaldt, Jan-Dierk" + ] + }, + { + "name": [ + "Jevtovik, Ivana" + ] + }, + { + "name": [ + "Schunk, Stephan A." + ] + }, + { + "name": [ + "Dolcet, Paolo" + ] + }, + { + "name": [ + "Gross, Silvia" + ] + }, + { + "name": [ + "Hanf, Schirin" + ] + } + ], + "publisher": { + "name": [ + "NFDI4Cat Central Data Repository" + ] + }, + "dataset_distribution": [ + { + "access_URL": [ + { + "id": "https://hdl.handle.net/21.11165/4cat/arp5-s69r", + "title": "Repository landing page" + } + ], + "description": [ + "Repository landing page providing access to the characterization and catalytic testing data files." + ], + "licence": { + "id": "https://creativecommons.org/licenses/by/4.0/", + "title": "CC BY 4.0" + } + } + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "was_generated_by": [ + { + "id": "coremeta4cat:CHAR_arp5-s69r_COChemisorption", + "title": [ + "CO chemisorption analysis (2 catalysts)" + ], + "description": [ + "Pulse CO chemisorption at room temperature (25 C) for Pd3P/SiO2 and Pd/SiO2 (2 replicate runs each), used to determine active surface Pd site density / dispersion by comparing CO uptake between the phosphide and the unmodified reference catalyst." + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_arp5-s69r_COChemisorption", + "title": "Pulse chemisorption analyser", + "description": "Instrument model not specified in the source dataset files." + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, ARNE01)", + "description": "See CatalyticReaction files for full detail." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt", + "title": "Pd/SiO2 (5 wt% Pd, ARNE02)", + "description": "See CatalyticReaction files for full detail." + } + ], + "realized_plan": { + "id": "coremeta4cat:CHAR_arp5-s69r_COChemisorption_method", + "title": "Pulse CO chemisorption method", + "description": "CO pulses at room temperature; peak areas integrated to determine total CO uptake." + }, + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_arp5-s69r_DRIFT", + "title": [ + "DRIFT CO-adsorption spectroscopy (2 catalysts, 2 temperatures)" + ], + "description": [ + "Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed on Pd3P/SiO2 and Pd/SiO2, at 30 C and 100 C (4 spectra total). Atmosphere: 4000 ppm CO, balance Ar, 50 mL/min flow; Ar flush between measurements. Sample: 50 mg, 100-200 micron sieve fraction, in a Harrick in-situ cell with CaF2 windows." + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_arp5-s69r_DRIFT", + "title": "VERTEX 70 FTIR spectrometer (Bruker)", + "description": "VERTEX 70 FTIR spectrometer (Bruker) equipped with Praying Mantis diffuse reflection optics (Harrick) and a liquid-nitrogen-cooled mercury cadmium telluride (MCT) detector." + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, ARNE01)", + "description": "See CatalyticReaction files for full detail." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt", + "title": "Pd/SiO2 (5 wt% Pd, ARNE02)", + "description": "See CatalyticReaction files for full detail." + } + ], + "realized_plan": { + "id": "coremeta4cat:CHAR_arp5-s69r_DRIFT_method", + "title": "CO-adsorption DRIFT method", + "description": "Reflectance mode; scanner velocity 20 kHz; aperture 6 mm; MIR source, KBr beamsplitter." + }, + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "rdf_type": { + "id": "CHMO:0000645", + "title": "diffuse reflectance infrared Fourier transform spectroscopy" + }, + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_arp5-s69r_PXRD", + "title": [ + "Powder XRD phase analysis (4 catalysts)" + ], + "description": [ + "Powder X-ray diffraction for phase identification of Pd/SiO2 (5 wt%, ARNE01/ICSD 85525=Pd3P phase reference, ARNE02/ICSD 52251=Pd phase reference) and two further Pd3P/SiO2 loading variants (1 wt% and 10 wt%), transmission geometry, 2theta 2-90 degrees, ~80 min total measurement per sample." + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_arp5-s69r_PXRD", + "title": "Stoe STADI-MP diffractometer", + "description": "Stoe STADI-MP powder diffractometer, Cu X-ray source (lambda=1.54178 A), Ge monochromator." + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, ARNE01)", + "description": "See CatalyticReaction files for full detail." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt", + "title": "Pd/SiO2 (5 wt% Pd, ARNE02)", + "description": "See CatalyticReaction files for full detail." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_1wt", + "title": "Pd3P/SiO2 (1 wt% Pd)", + "description": "Lower-loading Pd3P/SiO2 variant, PXRD-only sample." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_10wt", + "title": "Pd3P/SiO2 (10 wt% Pd)", + "description": "Higher-loading Pd3P/SiO2 variant, PXRD-only sample." + } + ], + "realized_plan": { + "id": "coremeta4cat:CHAR_arp5-s69r_PXRD_method", + "title": "Powder XRD measurement method", + "description": "Transmission geometry, air atmosphere, ambient temperature; software INSTPAR." + }, + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "rdf_type": { + "id": "CHMO:0000158", + "title": "powder X-ray diffraction" + }, + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_arp5-s69r_STEM", + "title": [ + "STEM/TEM imaging and EDX mapping (3 catalyst samples)" + ], + "description": [ + "Transmission electron microscopy (HRTEM), scanning TEM (HAADF-STEM), and STEM-EDX elemental mapping of Pd3P/SiO2 (ARNE01), Pd/SiO2 (ARNE02), and a recycled/spent Pd3P/SiO2 sample recovered after catalytic testing (ARNE03), for particle size distribution, chemical composition, and crystal structure. Note: STEM-Meta-2.txt documents the method in detail but no image/data files for this technique are included in the deposited dataset." + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_arp5-s69r_STEM", + "title": "FEI Osiris ChemiSTEM", + "description": "FEI/Thermo Fisher Osiris ChemiSTEM, combined TEM and STEM with ChemiSTEM EDX detector, Schottky field emission gun, 200 kV high tension, magnification 160-800 kx." + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, ARNE01)", + "description": "See CatalyticReaction files for full detail." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt", + "title": "Pd/SiO2 (5 wt% Pd, ARNE02)", + "description": "See CatalyticReaction files for full detail." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt_recycled", + "title": "Pd3P/SiO2 (5 wt% Pd, recycled, ARNE03)", + "description": "Spent Pd3P/SiO2 catalyst recovered after catalytic testing, examined by STEM for post-reaction stability." + } + ], + "realized_plan": { + "id": "coremeta4cat:CHAR_arp5-s69r_STEM_method", + "title": "STEM/TEM imaging and EDX mapping method", + "description": "HRTEM (Digital Micrograph/Gatan) and HAADF-STEM/STEM-EDXS (TEM Imaging and Microscopy/FEI, Esprit/Bruker); Cliff-Lorimer quantification for EDXS." + }, + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "rdf_type": { + "id": "VOC4CAT:0000078", + "title": "transmission electron microscopy" + }, + "activity_designator": "Characterization" + }, + { + "id": "coremeta4cat:CHAR_arp5-s69r_XPS", + "title": [ + "X-ray photoelectron spectroscopy (2 catalysts, Pd 3d and P 2p)" + ], + "description": [ + "XPS binding energy scans of the Pd 3d core level for Pd/SiO2 and Pd3P/SiO2, and the P 2p core level for Pd3P/SiO2, to compare Pd electronic structure/oxidation state between the phosphide and the unmodified reference catalyst." + ], + "carried_out_by": [ + { + "id": "coremeta4cat:DEV_arp5-s69r_XPS", + "title": "XPS spectrometer", + "description": "Instrument model not specified in the source dataset files." + } + ], + "evaluated_entity": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, ARNE01)", + "description": "See CatalyticReaction files for full detail." + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt", + "title": "Pd/SiO2 (5 wt% Pd, ARNE02)", + "description": "See CatalyticReaction files for full detail." + } + ], + "realized_plan": { + "id": "coremeta4cat:CHAR_arp5-s69r_XPS_method", + "title": "XPS core-level measurement method", + "description": "Pd 3d scans for both catalysts; P 2p scan additionally for Pd3P/SiO2." + }, + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ], + "rdf_type": { + "id": "CHMO:0000404", + "title": "X-ray photoelectron spectroscopy" + }, + "activity_designator": "Characterization" + } + ], + "is_about_activity": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_Aminocarbonylation", + "reaction_name": [ + "Pd-catalyzed aminocarbonylation of iodobenzene" + ], + "title": [ + "Aminocarbonylation of iodobenzene over Pd3P/SiO2 (3 runs)" + ], + "description": [ + "Pd-catalyzed aminocarbonylation of iodobenzene with aniline as the nucleophile (in toluene, triethylamine base) to form benzanilide, over Pd3P/SiO2. 3 runs at 100, 120, and 140 C (5 h, CO 10 bar); yield/conversion increased with temperature from 10% to 78%." + ], + "rdf_type": { + "id": "VOC4CAT:0000247", + "title": "carbonylation" + }, + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, internal code ARNE01)", + "description": "Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading.", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 5.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Pd loading (Overview Reaction Description-2.txt)" + }, + { + "value": 0.01, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst mass used per batch test" + } + ] + } + ], + "used_reactant": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_CO", + "title": "carbon monoxide", + "rdf_type": { + "id": "CHEBI:17245", + "title": "carbon monoxide" + } + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Amino_iodobenzene", + "title": "iodobenzene" + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Amino_aniline", + "title": "aniline" + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_reactor", + "title": "Parr 5500 series compact reactor", + "description": "Batch autoclave, cylindrical stainless steel reaction chamber (25 mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating." + } + ], + "reactor_temperature_range": [ + { + "min_value": 373.15, + "max_value": 413.15, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature", + "unit": "https://qudt.org/vocab/unit/K", + "description": "100-140 C across the 3 runs" + } + ], + "experiment_pressure": [ + { + "value": 10.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/BAR", + "description": "Initial CO pressure, constant across the 3 runs" + } + ], + "product_identification_method": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_Amino_product_id", + "title": "GC-MS product quantification", + "description": "Gas chromatography-mass spectrometry with n-decane internal standard." + } + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ] + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Carbonylation", + "reaction_name": [ + "Pd-catalyzed alkoxycarbonylation of aryl iodides" + ], + "title": [ + "Alkoxycarbonylation of aryl iodides over Pd3P/SiO2 and Pd/SiO2 (27 runs)" + ], + "description": [ + "Pd-catalyzed alkoxycarbonylation (CO insertion + alcohol trapping) of aryl iodides to form aryl esters, mainly iodobenzene + ethanol -> ethyl benzoate. 24 runs used Pd3P/SiO2 (ARNE01), exploring reaction time (5 min - 3 h, series A), base screening (triethylamine, sodium acetate, potassium hydroxide, potassium carbonate, or no base, series B), temperature-time kinetics grid (60-80 C x 0.5-1 h, series k), and substrate/nucleophile scope (methanol, isopropanol, and aryl iodide substrates bromoiodobenzene/iodotoluene/iodoanisole, series S1-S5). 3 further runs (series C) repeated the time-course on Pd/SiO2 (ARNE02, P-free reference) for comparison. Conversion/yield ranged 7-100% across all 27 runs. Batch reactor, CO 6 bar, ethanol solvent (except S1 methanol, S2 isopropanol)." + ], + "rdf_type": { + "id": "VOC4CAT:0000247", + "title": "carbonylation" + }, + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, internal code ARNE01)", + "description": "Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading.", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 5.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Pd loading (Overview Reaction Description-2.txt)" + }, + { + "value": 0.01, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst mass used per batch test" + } + ] + }, + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt", + "title": "Pd/SiO2 (5 wt% Pd, internal code ARNE02)", + "description": "Unmodified (phosphorus-free) palladium nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading -- reference catalyst for comparison against the Pd3P phosphide.", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 5.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Pd loading (Overview Reaction Description-2.txt)" + }, + { + "value": 0.01, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst mass used per batch test" + } + ] + } + ], + "used_reactant": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_CO", + "title": "carbon monoxide", + "rdf_type": { + "id": "CHEBI:17245", + "title": "carbon monoxide" + } + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Carbonylation_substrate", + "title": "aryl iodide substrate", + "description": "Iodobenzene in most runs; bromoiodobenzene (S3), iodotoluene (S4), and iodoanisole (S5) in the substrate-scope runs." + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Carbonylation_alcohol", + "title": "alcohol nucleophile", + "description": "Ethanol in most runs (also the reaction solvent); methanol (S1) and isopropanol (S2) in the nucleophile-scope runs." + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Carbonylation_base", + "title": "base", + "description": "Triethylamine in most runs; sodium acetate, potassium hydroxide, potassium carbonate, or no base in the base-screening runs (series B)." + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_reactor", + "title": "Parr 5500 series compact reactor", + "description": "Batch autoclave, cylindrical stainless steel reaction chamber (25 mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating." + } + ], + "reactor_temperature_range": [ + { + "min_value": 333.15, + "max_value": 373.15, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature", + "unit": "https://qudt.org/vocab/unit/K", + "description": "60-100 C across the 27 runs" + } + ], + "experiment_pressure": [ + { + "value": 6.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/BAR", + "description": "Initial CO pressure, constant across all 27 runs" + } + ], + "product_identification_method": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_Carbonylation_product_id", + "title": "GC-MS product quantification", + "description": "Gas chromatography-mass spectrometry with n-decane internal standard; conversion/yield/selectivity computed from GC-MS peak areas." + } + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ] + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Phenoxycarbonylation", + "reaction_name": [ + "Pd-catalyzed phenoxycarbonylation of iodobenzene" + ], + "title": [ + "Phenoxycarbonylation of iodobenzene over Pd3P/SiO2 (1 run)" + ], + "description": [ + "Pd-catalyzed phenoxycarbonylation of iodobenzene with phenol as the nucleophile (in toluene, triethylamine base) to form phenyl benzoate, over Pd3P/SiO2. Single run: 100 C, 7 h, CO 6 bar, yield/conversion 30%." + ], + "rdf_type": { + "id": "VOC4CAT:0000247", + "title": "carbonylation" + }, + "catalyst_type": [ + "heterogeneous_catalysis" + ], + "catalyst_form": [ + "supported" + ], + "used_catalyst": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt", + "title": "Pd3P/SiO2 (5 wt% Pd, internal code ARNE01)", + "description": "Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal loading.", + "has_physical_state": "SOLID", + "has_quantitative_attribute": [ + { + "value": 5.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction", + "unit": "PERCENT", + "description": "Pd loading (Overview Reaction Description-2.txt)" + }, + { + "value": 0.01, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Mass", + "unit": "GM", + "description": "Catalyst mass used per batch test" + } + ] + } + ], + "used_reactant": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_CO", + "title": "carbon monoxide", + "rdf_type": { + "id": "CHEBI:17245", + "title": "carbon monoxide" + } + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Phenoxy_iodobenzene", + "title": "iodobenzene" + }, + { + "id": "coremeta4cat:REAC_arp5-s69r_Phenoxy_phenol", + "title": "phenol" + } + ], + "used_reactor": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_reactor", + "title": "Parr 5500 series compact reactor", + "description": "Batch autoclave, cylindrical stainless steel reaction chamber (25 mL, 25.4 x 50.8 mm ID), overhead stirrer at 1000 rpm, electric heating." + } + ], + "reactor_temperature_range": [ + { + "min_value": 373.15, + "max_value": 373.15, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature", + "unit": "https://qudt.org/vocab/unit/K", + "description": "100 C, single run" + } + ], + "experiment_pressure": [ + { + "value": 6.0, + "has_quantity_type": "http://qudt.org/vocab/quantitykind/Pressure", + "unit": "https://qudt.org/vocab/unit/BAR", + "description": "Initial CO pressure" + } + ], + "product_identification_method": [ + { + "id": "coremeta4cat:REAC_arp5-s69r_Phenoxy_product_id", + "title": "GC-MS product quantification", + "description": "Gas chromatography-mass spectrometry with n-decane internal standard." + } + ], + "other_identifier": [ + { + "notation": "https://hdl.handle.net/21.11165/4cat/arp5-s69r" + } + ] + } + ], + "is_about_entity": [ + { + "id": "coremeta4cat:CAT_arp5-s69r_all", + "title": "Pd3P/SiO2 and Pd/SiO2 catalyst samples", + "description": "Palladium phosphide (Pd3P) and unmodified palladium catalysts supported on silica (5 wt% Pd, plus 1 and 10 wt% Pd3P loading variants characterized by PXRD only, and a recycled/spent Pd3P/SiO2 sample characterized by STEM only). See used_catalyst under is_about_activity and evaluated_entity under was_generated_by above for per-sample detail." + } + ] +} diff --git a/docs/assets/examples/CatalysisDataset-arp5-s69r.yaml b/docs/assets/examples/CatalysisDataset-arp5-s69r.yaml new file mode 100644 index 000000000..1245e9488 --- /dev/null +++ b/docs/assets/examples/CatalysisDataset-arp5-s69r.yaml @@ -0,0 +1,439 @@ +--- +id: hdl:21.11165/4cat/arp5-s69r +title: +- Carbonylation catalysis of aryl halides through active-site engineering +description: +- 'Catalyst characterization (PXRD, DRIFT, CO chemisorption, XPS, STEM) and catalytic testing data for + Pd3P/SiO2 (a phosphorus-modified palladium phosphide catalyst, internal code ARNE01) compared against + an unmodified Pd/SiO2 reference (ARNE02), for Pd-catalyzed carbonylation reactions of aryl iodides. + 31 batch reactor runs span three reaction types: alkoxycarbonylation (27 runs; mainly iodobenzene + + ethanol -> ethyl benzoate, exploring reaction time, base, temperature, and substrate/nucleophile scope), + phenoxycarbonylation (1 run, phenol nucleophile), and aminocarbonylation (3 runs, aniline nucleophile, + 100-140 C). PXRD additionally covers two further Pd3P/SiO2 loading variants (1 wt% and 10 wt% Pd), and + STEM additionally covers a recycled/spent Pd3P/SiO2 sample recovered after catalytic testing; STEM method + details are documented but no STEM image/data files are included in the deposited dataset.' +rdf_type: + id: VOC4CAT:0007001 + title: heterogeneous catalysis +keyword: +- Chemistry +- Catalysis +- Heterogeneous catalysis +- Palladium catalyst +- Palladium phosphide +- Carbonylation +- Active-site engineering +creator: +- name: + - Neyyathala, Arjun +- name: + - Jung, Felix +- name: + - Barth, Simon +- name: + - Feldmann, Claus +- name: + - Grunwaldt, Jan-Dierk +- name: + - Jevtovik, Ivana +- name: + - Schunk, Stephan A. +- name: + - Dolcet, Paolo +- name: + - Gross, Silvia +- name: + - Hanf, Schirin +publisher: + name: + - NFDI4Cat Central Data Repository +dataset_distribution: +- access_URL: + - id: https://hdl.handle.net/21.11165/4cat/arp5-s69r + title: Repository landing page + description: + - Repository landing page providing access to the characterization and catalytic testing data files. + licence: + id: https://creativecommons.org/licenses/by/4.0/ + title: CC BY 4.0 +other_identifier: +- notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r +was_generated_by: +- id: coremeta4cat:CHAR_arp5-s69r_COChemisorption + title: + - CO chemisorption analysis (2 catalysts) + description: + - Pulse CO chemisorption at room temperature (25 C) for Pd3P/SiO2 and Pd/SiO2 (2 replicate runs each), + used to determine active surface Pd site density / dispersion by comparing CO uptake between the phosphide + and the unmodified reference catalyst. + carried_out_by: + - id: coremeta4cat:DEV_arp5-s69r_COChemisorption + title: Pulse chemisorption analyser + description: Instrument model not specified in the source dataset files. + evaluated_entity: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, ARNE01) + description: See CatalyticReaction files for full detail. + - id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, ARNE02) + description: See CatalyticReaction files for full detail. + realized_plan: + id: coremeta4cat:CHAR_arp5-s69r_COChemisorption_method + title: Pulse CO chemisorption method + description: CO pulses at room temperature; peak areas integrated to determine total CO uptake. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + activity_designator: Characterization +- id: coremeta4cat:CHAR_arp5-s69r_DRIFT + title: + - DRIFT CO-adsorption spectroscopy (2 catalysts, 2 temperatures) + description: + - 'Diffuse reflectance infrared Fourier transform spectroscopy of CO adsorbed on Pd3P/SiO2 and Pd/SiO2, + at 30 C and 100 C (4 spectra total). Atmosphere: 4000 ppm CO, balance Ar, 50 mL/min flow; Ar flush + between measurements. Sample: 50 mg, 100-200 micron sieve fraction, in a Harrick in-situ cell with + CaF2 windows.' + carried_out_by: + - id: coremeta4cat:DEV_arp5-s69r_DRIFT + title: VERTEX 70 FTIR spectrometer (Bruker) + description: VERTEX 70 FTIR spectrometer (Bruker) equipped with Praying Mantis diffuse reflection + optics (Harrick) and a liquid-nitrogen-cooled mercury cadmium telluride (MCT) detector. + evaluated_entity: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, ARNE01) + description: See CatalyticReaction files for full detail. + - id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, ARNE02) + description: See CatalyticReaction files for full detail. + realized_plan: + id: coremeta4cat:CHAR_arp5-s69r_DRIFT_method + title: CO-adsorption DRIFT method + description: Reflectance mode; scanner velocity 20 kHz; aperture 6 mm; MIR source, KBr beamsplitter. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + rdf_type: + id: CHMO:0000645 + title: diffuse reflectance infrared Fourier transform spectroscopy + activity_designator: Characterization +- id: coremeta4cat:CHAR_arp5-s69r_PXRD + title: + - Powder XRD phase analysis (4 catalysts) + description: + - Powder X-ray diffraction for phase identification of Pd/SiO2 (5 wt%, ARNE01/ICSD 85525=Pd3P phase + reference, ARNE02/ICSD 52251=Pd phase reference) and two further Pd3P/SiO2 loading variants (1 wt% + and 10 wt%), transmission geometry, 2theta 2-90 degrees, ~80 min total measurement per sample. + carried_out_by: + - id: coremeta4cat:DEV_arp5-s69r_PXRD + title: Stoe STADI-MP diffractometer + description: Stoe STADI-MP powder diffractometer, Cu X-ray source (lambda=1.54178 A), Ge monochromator. + evaluated_entity: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, ARNE01) + description: See CatalyticReaction files for full detail. + - id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, ARNE02) + description: See CatalyticReaction files for full detail. + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_1wt + title: Pd3P/SiO2 (1 wt% Pd) + description: Lower-loading Pd3P/SiO2 variant, PXRD-only sample. + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_10wt + title: Pd3P/SiO2 (10 wt% Pd) + description: Higher-loading Pd3P/SiO2 variant, PXRD-only sample. + realized_plan: + id: coremeta4cat:CHAR_arp5-s69r_PXRD_method + title: Powder XRD measurement method + description: Transmission geometry, air atmosphere, ambient temperature; software INSTPAR. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + rdf_type: + id: CHMO:0000158 + title: powder X-ray diffraction + activity_designator: Characterization +- id: coremeta4cat:CHAR_arp5-s69r_STEM + title: + - STEM/TEM imaging and EDX mapping (3 catalyst samples) + description: + - 'Transmission electron microscopy (HRTEM), scanning TEM (HAADF-STEM), and STEM-EDX elemental mapping + of Pd3P/SiO2 (ARNE01), Pd/SiO2 (ARNE02), and a recycled/spent Pd3P/SiO2 sample recovered after catalytic + testing (ARNE03), for particle size distribution, chemical composition, and crystal structure. Note: + STEM-Meta-2.txt documents the method in detail but no image/data files for this technique are included + in the deposited dataset.' + carried_out_by: + - id: coremeta4cat:DEV_arp5-s69r_STEM + title: FEI Osiris ChemiSTEM + description: FEI/Thermo Fisher Osiris ChemiSTEM, combined TEM and STEM with ChemiSTEM EDX detector, + Schottky field emission gun, 200 kV high tension, magnification 160-800 kx. + evaluated_entity: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, ARNE01) + description: See CatalyticReaction files for full detail. + - id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, ARNE02) + description: See CatalyticReaction files for full detail. + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt_recycled + title: Pd3P/SiO2 (5 wt% Pd, recycled, ARNE03) + description: Spent Pd3P/SiO2 catalyst recovered after catalytic testing, examined by STEM for post-reaction + stability. + realized_plan: + id: coremeta4cat:CHAR_arp5-s69r_STEM_method + title: STEM/TEM imaging and EDX mapping method + description: HRTEM (Digital Micrograph/Gatan) and HAADF-STEM/STEM-EDXS (TEM Imaging and Microscopy/FEI, + Esprit/Bruker); Cliff-Lorimer quantification for EDXS. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + rdf_type: + id: VOC4CAT:0000078 + title: transmission electron microscopy + activity_designator: Characterization +- id: coremeta4cat:CHAR_arp5-s69r_XPS + title: + - X-ray photoelectron spectroscopy (2 catalysts, Pd 3d and P 2p) + description: + - XPS binding energy scans of the Pd 3d core level for Pd/SiO2 and Pd3P/SiO2, and the P 2p core level + for Pd3P/SiO2, to compare Pd electronic structure/oxidation state between the phosphide and the unmodified + reference catalyst. + carried_out_by: + - id: coremeta4cat:DEV_arp5-s69r_XPS + title: XPS spectrometer + description: Instrument model not specified in the source dataset files. + evaluated_entity: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, ARNE01) + description: See CatalyticReaction files for full detail. + - id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, ARNE02) + description: See CatalyticReaction files for full detail. + realized_plan: + id: coremeta4cat:CHAR_arp5-s69r_XPS_method + title: XPS core-level measurement method + description: Pd 3d scans for both catalysts; P 2p scan additionally for Pd3P/SiO2. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r + rdf_type: + id: CHMO:0000404 + title: X-ray photoelectron spectroscopy + activity_designator: Characterization +is_about_activity: +- id: coremeta4cat:REAC_arp5-s69r_Aminocarbonylation + reaction_name: + - Pd-catalyzed aminocarbonylation of iodobenzene + title: + - Aminocarbonylation of iodobenzene over Pd3P/SiO2 (3 runs) + description: + - Pd-catalyzed aminocarbonylation of iodobenzene with aniline as the nucleophile (in toluene, triethylamine + base) to form benzanilide, over Pd3P/SiO2. 3 runs at 100, 120, and 140 C (5 h, CO 10 bar); yield/conversion + increased with temperature from 10% to 78%. + rdf_type: + id: VOC4CAT:0000247 + title: carbonylation + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + used_catalyst: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, internal code ARNE01) + description: Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal + loading. + has_physical_state: SOLID + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: Pd loading (Overview Reaction Description-2.txt) + - value: 0.01 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: Catalyst mass used per batch test + used_reactant: + - id: coremeta4cat:REAC_arp5-s69r_CO + title: carbon monoxide + rdf_type: + id: CHEBI:17245 + title: carbon monoxide + - id: coremeta4cat:REAC_arp5-s69r_Amino_iodobenzene + title: iodobenzene + - id: coremeta4cat:REAC_arp5-s69r_Amino_aniline + title: aniline + used_reactor: + - id: coremeta4cat:REAC_arp5-s69r_reactor + title: Parr 5500 series compact reactor + description: Batch autoclave, cylindrical stainless steel reaction chamber (25 mL, 25.4 x 50.8 mm + ID), overhead stirrer at 1000 rpm, electric heating. + reactor_temperature_range: + - min_value: 373.15 + max_value: 413.15 + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + unit: https://qudt.org/vocab/unit/K + description: 100-140 C across the 3 runs + experiment_pressure: + - value: 10.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + description: Initial CO pressure, constant across the 3 runs + product_identification_method: + - id: coremeta4cat:REAC_arp5-s69r_Amino_product_id + title: GC-MS product quantification + description: Gas chromatography-mass spectrometry with n-decane internal standard. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r +- id: coremeta4cat:REAC_arp5-s69r_Carbonylation + reaction_name: + - Pd-catalyzed alkoxycarbonylation of aryl iodides + title: + - Alkoxycarbonylation of aryl iodides over Pd3P/SiO2 and Pd/SiO2 (27 runs) + description: + - Pd-catalyzed alkoxycarbonylation (CO insertion + alcohol trapping) of aryl iodides to form aryl esters, + mainly iodobenzene + ethanol -> ethyl benzoate. 24 runs used Pd3P/SiO2 (ARNE01), exploring reaction + time (5 min - 3 h, series A), base screening (triethylamine, sodium acetate, potassium hydroxide, + potassium carbonate, or no base, series B), temperature-time kinetics grid (60-80 C x 0.5-1 h, series + k), and substrate/nucleophile scope (methanol, isopropanol, and aryl iodide substrates bromoiodobenzene/iodotoluene/iodoanisole, + series S1-S5). 3 further runs (series C) repeated the time-course on Pd/SiO2 (ARNE02, P-free reference) + for comparison. Conversion/yield ranged 7-100% across all 27 runs. Batch reactor, CO 6 bar, ethanol + solvent (except S1 methanol, S2 isopropanol). + rdf_type: + id: VOC4CAT:0000247 + title: carbonylation + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + used_catalyst: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, internal code ARNE01) + description: Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal + loading. + has_physical_state: SOLID + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: Pd loading (Overview Reaction Description-2.txt) + - value: 0.01 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: Catalyst mass used per batch test + - id: coremeta4cat:CAT_arp5-s69r_Pd_SiO2_5wt + title: Pd/SiO2 (5 wt% Pd, internal code ARNE02) + description: Unmodified (phosphorus-free) palladium nanoparticles supported on silica, 5 wt% Pd, 0.5 + mol% metal loading -- reference catalyst for comparison against the Pd3P phosphide. + has_physical_state: SOLID + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: Pd loading (Overview Reaction Description-2.txt) + - value: 0.01 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: Catalyst mass used per batch test + used_reactant: + - id: coremeta4cat:REAC_arp5-s69r_CO + title: carbon monoxide + rdf_type: + id: CHEBI:17245 + title: carbon monoxide + - id: coremeta4cat:REAC_arp5-s69r_Carbonylation_substrate + title: aryl iodide substrate + description: Iodobenzene in most runs; bromoiodobenzene (S3), iodotoluene (S4), and iodoanisole (S5) + in the substrate-scope runs. + - id: coremeta4cat:REAC_arp5-s69r_Carbonylation_alcohol + title: alcohol nucleophile + description: Ethanol in most runs (also the reaction solvent); methanol (S1) and isopropanol (S2) + in the nucleophile-scope runs. + - id: coremeta4cat:REAC_arp5-s69r_Carbonylation_base + title: base + description: Triethylamine in most runs; sodium acetate, potassium hydroxide, potassium carbonate, + or no base in the base-screening runs (series B). + used_reactor: + - id: coremeta4cat:REAC_arp5-s69r_reactor + title: Parr 5500 series compact reactor + description: Batch autoclave, cylindrical stainless steel reaction chamber (25 mL, 25.4 x 50.8 mm + ID), overhead stirrer at 1000 rpm, electric heating. + reactor_temperature_range: + - min_value: 333.15 + max_value: 373.15 + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + unit: https://qudt.org/vocab/unit/K + description: 60-100 C across the 27 runs + experiment_pressure: + - value: 6.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + description: Initial CO pressure, constant across all 27 runs + product_identification_method: + - id: coremeta4cat:REAC_arp5-s69r_Carbonylation_product_id + title: GC-MS product quantification + description: Gas chromatography-mass spectrometry with n-decane internal standard; conversion/yield/selectivity + computed from GC-MS peak areas. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r +- id: coremeta4cat:REAC_arp5-s69r_Phenoxycarbonylation + reaction_name: + - Pd-catalyzed phenoxycarbonylation of iodobenzene + title: + - Phenoxycarbonylation of iodobenzene over Pd3P/SiO2 (1 run) + description: + - 'Pd-catalyzed phenoxycarbonylation of iodobenzene with phenol as the nucleophile (in toluene, triethylamine + base) to form phenyl benzoate, over Pd3P/SiO2. Single run: 100 C, 7 h, CO 6 bar, yield/conversion + 30%.' + rdf_type: + id: VOC4CAT:0000247 + title: carbonylation + catalyst_type: + - heterogeneous_catalysis + catalyst_form: + - supported + used_catalyst: + - id: coremeta4cat:CAT_arp5-s69r_Pd3P_SiO2_5wt + title: Pd3P/SiO2 (5 wt% Pd, internal code ARNE01) + description: Palladium phosphide (Pd3P) nanoparticles supported on silica, 5 wt% Pd, 0.5 mol% metal + loading. + has_physical_state: SOLID + has_quantitative_attribute: + - value: 5.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/MassFraction + unit: PERCENT + description: Pd loading (Overview Reaction Description-2.txt) + - value: 0.01 + has_quantity_type: http://qudt.org/vocab/quantitykind/Mass + unit: GM + description: Catalyst mass used per batch test + used_reactant: + - id: coremeta4cat:REAC_arp5-s69r_CO + title: carbon monoxide + rdf_type: + id: CHEBI:17245 + title: carbon monoxide + - id: coremeta4cat:REAC_arp5-s69r_Phenoxy_iodobenzene + title: iodobenzene + - id: coremeta4cat:REAC_arp5-s69r_Phenoxy_phenol + title: phenol + used_reactor: + - id: coremeta4cat:REAC_arp5-s69r_reactor + title: Parr 5500 series compact reactor + description: Batch autoclave, cylindrical stainless steel reaction chamber (25 mL, 25.4 x 50.8 mm + ID), overhead stirrer at 1000 rpm, electric heating. + reactor_temperature_range: + - min_value: 373.15 + max_value: 373.15 + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + unit: https://qudt.org/vocab/unit/K + description: 100 C, single run + experiment_pressure: + - value: 6.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Pressure + unit: https://qudt.org/vocab/unit/BAR + description: Initial CO pressure + product_identification_method: + - id: coremeta4cat:REAC_arp5-s69r_Phenoxy_product_id + title: GC-MS product quantification + description: Gas chromatography-mass spectrometry with n-decane internal standard. + other_identifier: + - notation: https://hdl.handle.net/21.11165/4cat/arp5-s69r +is_about_entity: +- id: coremeta4cat:CAT_arp5-s69r_all + title: Pd3P/SiO2 and Pd/SiO2 catalyst samples + description: Palladium phosphide (Pd3P) and unmodified palladium catalysts supported on silica (5 wt% + Pd, plus 1 and 10 wt% Pd3P loading variants characterized by PXRD only, and a recycled/spent Pd3P/SiO2 + sample characterized by STEM only). See used_catalyst under is_about_activity and evaluated_entity + under was_generated_by above for per-sample detail. diff --git a/docs/assets/metadata_characterization_hierarchy.html b/docs/assets/metadata_characterization_hierarchy.html index 8fc67586c..1c1897488 100644 --- a/docs/assets/metadata_characterization_hierarchy.html +++ b/docs/assets/metadata_characterization_hierarchy.html @@ -18,7 +18,7 @@
-
+
diff --git a/docs/assets/metadata_coremeta4cat_overview.html b/docs/assets/metadata_coremeta4cat_overview.html index 0d8d41a7f..2d152d708 100644 --- a/docs/assets/metadata_coremeta4cat_overview.html +++ b/docs/assets/metadata_coremeta4cat_overview.html @@ -19,7 +19,7 @@
-
+
diff --git a/docs/assets/metadata_reaction_hierarchy.html b/docs/assets/metadata_reaction_hierarchy.html index a54ac1395..f506e87ed 100644 --- a/docs/assets/metadata_reaction_hierarchy.html +++ b/docs/assets/metadata_reaction_hierarchy.html @@ -18,7 +18,7 @@
-
+
diff --git a/docs/assets/metadata_simulation_hierarchy.html b/docs/assets/metadata_simulation_hierarchy.html index 5594b46a3..e852165c2 100644 --- a/docs/assets/metadata_simulation_hierarchy.html +++ b/docs/assets/metadata_simulation_hierarchy.html @@ -18,7 +18,7 @@
-
+
diff --git a/docs/assets/metadata_synthesis_hierarchy.html b/docs/assets/metadata_synthesis_hierarchy.html index 667812f36..2bfbd3621 100644 --- a/docs/assets/metadata_synthesis_hierarchy.html +++ b/docs/assets/metadata_synthesis_hierarchy.html @@ -18,7 +18,7 @@
-
+
diff --git a/docs/catalysis-dataset.md b/docs/catalysis-dataset.md new file mode 100644 index 000000000..19089eefe --- /dev/null +++ b/docs/catalysis-dataset.md @@ -0,0 +1,123 @@ +--- +title: CatalysisDataset +description: The entry-point class, its global classification enum, and how to combine multiple pillars into one dataset +--- + +# CatalysisDataset + +`CatalysisDataset` is the entry point for every CoreMeta4Cat record. It is a `dcat:Dataset` -- fully compatible with plain DCAT and DCAT-AP -- extended with a global classification field and four link slots that connect to the [four CoreMeta4Cat pillars](design-patterns.md#the-four-pillars): [Synthesis](synthesis.md), [Characterization](characterization.md), [Reaction](reaction.md), and [Simulation](simulation.md). + +This page is the reference for `CatalysisDataset` itself: its fields, the `CatalysisResearchFieldEnum` classification vocabulary, and a worked example of combining several pillars into a single dataset. For the conceptual background on *why* it's structured this way, see [Design Patterns: The entry point](design-patterns.md#the-entry-point-catalysisdataset) and [Pattern 1: Classification via rdf_type](design-patterns.md#pattern-1-classification-via-rdf_type). + +## Fields + +`CatalysisDataset` has four fields beyond the ones it inherits from `dcat:Dataset` (`id`, `title`, `description`, ...): + +| Field | Range | Cardinality | Purpose | +|---|---|---|---| +| `rdf_type` | `CatalysisResearchFieldEnum` (via `bindings`) | Recommended | **Layer 1** -- the coarsest possible classification: which field of catalysis this dataset belongs to. | +| `was_generated_by` | `DataGeneratingActivity` | Recommended, Multivalued | **Layer 2** -- the activity/activities that *produced* this dataset's data: `Synthesis`, `Characterization`, and/or `Simulation` instances. | +| `is_about_activity` | `EvaluatedActivity` | Recommended, Multivalued | **Layer 2** -- the catalytic `Reaction` this dataset is *about*, without having generated it. | +| `is_about_entity` | `EvaluatedEntity` | Recommended, Multivalued | **Layer 2** -- the catalyst sample or material this dataset concerns. | + +All four are Recommended, not Mandatory: a dataset can legitimately carry only a subset (e.g. a pure simulation dataset has no `is_about_entity`). + +## Layer 1: classifying the research field + +`rdf_type` on `CatalysisDataset` is not a free-form slot -- its value is constrained to `CatalysisResearchFieldEnum` via a [DCAT-AP-PLUS Pattern 3 `bindings` block](design-patterns.md#pattern-1-classification-via-rdf_type) rather than by adding a dedicated new slot. This keeps `CatalysisDataset` a drop-in `dcat:Dataset` (any DCAT-AP tool can still read `rdf_type`) while giving CoreMeta4Cat tooling a controlled, machine-actionable value to filter and facet on. + +```yaml +rdf_type: + id: VOC4CAT:0007001 + title: "heterogeneous catalysis" +``` + +**`CatalysisResearchFieldEnum` permissible values:** + +| Value | Voc4Cat term | Description | +|---|---|---| +| `heterogeneous_catalysis` | `VOC4CAT:0007001` | Catalyst and reactants are in different phases. | +| `homogeneous_catalysis` | `VOC4CAT:0000294` | Catalyst and reactants are in the same phase. | +| `biocatalysis` | `VOC4CAT:0000204` | Use of enzymes or whole cells as catalysts. | +| `electrocatalysis` | `VOC4CAT:0000216` | Catalysis of electrochemical reactions. | +| `photocatalysis` | `VOC4CAT:0000001` | Catalysis driven by absorption of light energy by a photocatalyst. | +| `hybrid_catalysis` | -- | Combination of two or more of the above approaches. | +| `other` | -- | Any catalysis research field not covered by the terms above. | + +This is a dataset-wide, single classification axis -- it says nothing about *how* a specific reaction was run. That's a separate, per-reaction concern: `CatalyticReaction.catalyst_type` uses the same `CatalysisResearchFieldEnum` values to record the catalytic regime of one particular reaction (see [Reaction: catalyst_type](reaction.md)), independent of whatever this dataset's own `rdf_type` says. A heterogeneous-catalysis dataset (`rdf_type`) can, for instance, still contain a reaction step run under homogeneous conditions as a control experiment (`catalyst_type`) -- the two fields are deliberately decoupled. + +## Layer 2: linking the pillars + +Layer 2 is where a `CatalysisDataset` actually points at the substance of the record. Three slots cover it, and all three are multivalued -- a single dataset can reference several activities of the same kind at once (e.g. two separate `Characterization` runs): + +- **`was_generated_by`** -- activities that *produced* this dataset's data. Only `Synthesis`, `Characterization`, and `Simulation` make sense here, since only they are `DataGeneratingActivity` subclasses. +- **`is_about_activity`** -- the catalytic process this dataset *describes*, without having generated it. `Reaction` (schema name `CatalyticReaction`) is not a `DataGeneratingActivity` -- see the [🔬 deep dive on this distinction](design-patterns.md#deep-dive-the-evaluatedactivity-distinction) -- so it is linked here instead of via `was_generated_by`. +- **`is_about_entity`** -- the catalyst sample or material the dataset concerns, independent of which activity produced or observed it. + +## Combining multiple pillars into one dataset + +A single `CatalysisDataset` is not limited to one pillar. The most common real-world case spans several: a catalyst is synthesized, then tested in a reaction, and both the catalyst itself and the reaction products are separately characterized afterwards. All of that can live in one dataset, because `was_generated_by` and `is_about_activity` are both multivalued. + +The example below reports the full lifecycle of a Ni/CeO2 catalyst used for dry methane reforming (DRM): synthesis, the catalytic reaction, characterization of the catalyst (post-synthesis XRD), and characterization of the reaction products (a dedicated GC-MS run, separate from the inline `product_identification_method` recorded on the `Reaction` itself). + +```yaml +id: "coremeta4cat:DATASET_001_NiCeO2_DRM" +type: CatalysisDataset + +# Layer 1 -- global classification +rdf_type: + id: VOC4CAT:0007001 + title: "heterogeneous catalysis" + +# Layer 2 -- three activities produced this dataset's data... +was_generated_by: + - id: "coremeta4cat:SYN_001_NiCeO2" + type: Synthesis + rdf_type: + id: VOC4CAT:0007016 + title: "impregnation" + nominal_composition: "10wt% Ni/CeO2" + had_output_entity: + - id: "coremeta4cat:CAT_002_NiCeO2" + type: CatalystSample + title: "Ni/CeO2" + + - id: "coremeta4cat:CHAR_001_NiCeO2_XRD" + type: Characterization + rdf_type: + id: CHMO:0000158 + title: "powder X-ray diffraction" + evaluated_entity: + id: "coremeta4cat:CAT_002_NiCeO2" # same catalyst sample as above + realized_plan: + type: PowderXRD + + - id: "coremeta4cat:CHAR_002_DRM_products_GCMS" + type: Characterization + rdf_type: + id: CHMO:0000497 + title: "gas chromatography-mass spectrometry" + evaluated_entity: + id: "coremeta4cat:REAC_002_DRM_NiCeO2" # evaluating the reaction's products + realized_plan: + type: GCMS + +# ...and one Reaction is what this dataset is about, not what generated it +is_about_activity: + - id: "coremeta4cat:REAC_002_DRM_NiCeO2" + type: CatalyticReaction + used_catalyst: + id: "coremeta4cat:CAT_002_NiCeO2" # same catalyst sample again + catalyst_type: + - "heterogeneous_catalysis" + +is_about_entity: + - id: "coremeta4cat:CAT_002_NiCeO2" +``` + +A few things worth noticing in this example: + +- The same `CatalystSample` (`CAT_002_NiCeO2`) is referenced from four places: the `Synthesis` that produced it (`had_output_entity`), the `Characterization` that measured it directly (`evaluated_entity`), the `Reaction` that consumed it (`used_catalyst`), and the dataset's own `is_about_entity`. This is what actually connects the four pillars into one coherent record -- shared identifiers, not schema-level nesting. +- The second `Characterization` (`CHAR_002_DRM_products_GCMS`) sets `evaluated_entity` to the *Reaction*, not the catalyst -- because what's being measured there is the reaction's product stream, not the catalyst material. `evaluated_entity` accepts any `EvaluatedEntity`, and a `CatalyticReaction`'s outputs qualify. +- `catalyst_type` on the `Reaction` and `rdf_type` on the `CatalysisDataset` both draw from `CatalysisResearchFieldEnum`, but independently -- see the note at the end of the Layer 1 section above. +- For a real submission, each of `SYN_001_NiCeO2`, `CHAR_001_NiCeO2_XRD`, `CHAR_002_DRM_products_GCMS`, and `REAC_002_DRM_NiCeO2` would carry their own full set of Mandatory/Recommended fields (method parameters, instrument settings, operating conditions, ...); this example only shows the fields relevant to how the four pillars connect. See [Synthesis](synthesis.md), [Characterization](characterization.md), and [Reaction](reaction.md) for the full field lists of each. diff --git a/docs/characterization.md b/docs/characterization.md index 802c0ac49..2e4673087 100644 --- a/docs/characterization.md +++ b/docs/characterization.md @@ -104,7 +104,7 @@ The class follows a hierarchical structure in which selection of a characterizat **Data Type Class Details:** -
+
SamplePretreatment **Description:** A qualitative descriptor of the pre-treatment applied to a sample @@ -145,6 +145,29 @@ before a process or measurement (e.g. "reduction at 300 °C", "outgassing").

+
+activity designator (Optional) + +**Description:** Internal type designator for CatalysisDataGeneratingActivity subclasses +(Synthesis, Characterization, Simulation). Only needs to be set by hand +when nesting one of these inside another object's was_generated_by list +(e.g. in a combined CatalysisDataset file) -- LinkML fills it in +automatically when a class is instantiated directly. + +**Data Type:** string + +**Cardinality:** Optional + +**CURIE:** [`rdf:type`](http://www.w3.org/1999/02/22-rdf-syntax-ns#type) + +**Schema Reference:** [activity_designator](./elements/slots/activity_designator.md) + +

+ + 💡 Submit Term Feedback + +

+
realized plan (Mandatory) @@ -158,7 +181,7 @@ before a process or measurement (e.g. "reduction at 300 °C", "outgassing"). **Data Type Class Details:** -
+
CharacterizationTechnique **Abstract Class** @@ -171,6 +194,25 @@ Linked from Characterization via realized_plan. **Schema Reference:** [CharacterizationTechnique](./elements/classes/CharacterizationTechnique.md) +**Slots** + +
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+

💡 Submit Term Feedback @@ -179,7 +221,7 @@ Linked from Characterization via realized_plan. **Possible Subclasses / Enumerations of CharacterizationTechnique:** -

+
PowderXRD **Description:** Powder X-ray diffraction for phase identification and structural analysis. @@ -206,7 +248,7 @@ Provide unit as a QUDT term (e.g. Degree). **Data Type Class Details:** -
+
QuantitativeRange **Description:** A quantitative property expressed as a range between a lower and upper bound, @@ -303,7 +345,7 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Data Type Class Details:** -
+
OperationMode **Description:** A qualitative descriptor of the operation mode of an instrument or @@ -334,13 +376,13 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan"). **Cardinality:** Optional, Multivalued -**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) +**CURIE:** [`VOC4CAT:0007809`](https://w3id.org/nfdi4cat/voc4cat_0007809) **Schema Reference:** [has_atmosphere](./elements/slots/has_atmosphere.md) **Data Type Class Details:** -
+
Atmosphere **Description:** A qualitative descriptor of the gaseous environment or atmospheric @@ -358,7 +400,7 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **Possible Subclasses / Enumerations of Atmosphere:** -
+
CalcinationGaseousEnvironment **Description:** The specific gaseous environment maintained during a calcination step @@ -383,14 +425,33 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").
has temperature (Optional) -**Description:** No description available +**Description:** The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. -**Data Type:** string +**Data Type:** Temperature **Cardinality:** Optional +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + **Schema Reference:** [has_temperature](./elements/slots/has_temperature.md) +**Data Type Class Details:** + +
+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +**Schema Reference:** [Temperature](./elements/classes/Temperature.md) + +

+ + 💡 Submit Term Feedback + +

+

💡 Submit Term Feedback @@ -412,7 +473,7 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **Data Type Class Details:** -

+
AngularVelocity **Description:** Rate of rotational motion, typically expressed in revolutions per minute. @@ -448,7 +509,7 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **Data Type Class Details:** -
+
Duration **Description:** A quantitative measure of elapsed time (duration of a process step). @@ -469,6 +530,23 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+
xray source (Optional, Multivalued) @@ -513,7 +591,7 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").

-
+
SingleCrystalXRD **Description:** Single crystal X-ray diffraction for structure determination. @@ -527,20 +605,52 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").
has temperature (Optional) -**Description:** No description available +**Description:** The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. -**Data Type:** string +**Data Type:** Temperature **Cardinality:** Optional +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + **Schema Reference:** [has_temperature](./elements/slots/has_temperature.md) +**Data Type Class Details:** + +
+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+
xray source (Optional, Multivalued) @@ -585,7 +695,7 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").

-
+
XRayAbsorptionSpectroscopy **Description:** X-ray absorption spectroscopy (XAS/XANES/EXAFS) for electronic and local structure analysis. @@ -619,13 +729,9 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan"). **CURIE:** [`VOC4CAT:0000108`](https://w3id.org/nfdi4cat/voc4cat_0000108) -**Schema Reference:** [OperationMode](./elements/classes/OperationMode.md) +*Full field list already shown [earlier on this page](#schema-class-OperationMode) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -686,7 +792,7 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan"). **Data Type Class Details:** -

+
EnergyQuantity **Description:** A quantitative measure of energy (eV, keV, kJ/mol, etc.). @@ -710,14 +816,29 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan").
has temperature (Optional) -**Description:** No description available +**Description:** The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. -**Data Type:** string +**Data Type:** Temperature **Cardinality:** Optional +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + **Schema Reference:** [has_temperature](./elements/slots/has_temperature.md) +**Data Type Class Details:** + +
+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -763,13 +884,13 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan").

-number of cycles (Optional, Multivalued) +number of cycles (Optional) **Description:** Number of repeated cycles in a process (e.g. ALD cycles, impregnation cycles). **Data Type:** integer -**Cardinality:** Optional, Multivalued +**Cardinality:** Optional **CURIE:** [`VOC4CAT:0008123`](https://w3id.org/nfdi4cat/voc4cat_0008123) @@ -781,6 +902,23 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan").

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+
xray source (Optional, Multivalued) @@ -848,49 +986,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [QuantitativeRange](./elements/classes/QuantitativeRange.md) - -**Slots** - -
-title (Optional) - -**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional - -**Schema Reference:** [title](./elements/slots/title.md) - -

- - 💡 Submit Term Feedback - -

- -
-description (Optional) - -**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional - -**Schema Reference:** [description](./elements/slots/description.md) - -

- - 💡 Submit Term Feedback - -

+*Full field list already shown [earlier on this page](#schema-class-QuantitativeRange) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -904,7 +1002,7 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer

-
+
XPS **Description:** X-ray photoelectron spectroscopy for surface elemental and chemical state analysis. @@ -937,13 +1035,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [Duration](./elements/classes/Duration.md) +*Full field list already shown [earlier on this page](#schema-class-Duration) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -952,13 +1046,13 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer

-number of scans (Optional, Multivalued) +number of scans (Optional) **Description:** Number of scans or accumulations recorded. **Data Type:** integer -**Cardinality:** Optional, Multivalued +**Cardinality:** Optional **CURIE:** [`coremeta4cat:number_of_scans`](https://w3id.org/nfdi4cat/coremeta4cat/number_of_scans) @@ -1011,13 +1105,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [EnergyQuantity](./elements/classes/EnergyQuantity.md) +*Full field list already shown [earlier on this page](#schema-class-EnergyQuantity) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -1040,7 +1130,7 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Data Type Class Details:** -

+
LengthQuantity **Description:** A quantitative measure of length or spatial dimension (nm, mm, cm). @@ -1070,8 +1160,6 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Cardinality:** Optional, Multivalued -**CURIE:** [`VOC4CAT:0000108`](https://w3id.org/nfdi4cat/voc4cat_0000108) - **Schema Reference:** [lense_mode](./elements/slots/lense_mode.md)

@@ -1108,7 +1196,7 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Cardinality:** Optional, Multivalued -**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) +**CURIE:** [`VOC4CAT:0007809`](https://w3id.org/nfdi4cat/voc4cat_0007809) **Schema Reference:** [has_atmosphere](./elements/slots/has_atmosphere.md) @@ -1122,34 +1210,29 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **CURIE:** [`coremeta4cat:Atmosphere`](https://w3id.org/nfdi4cat/coremeta4cat/Atmosphere) -**Schema Reference:** [Atmosphere](./elements/classes/Atmosphere.md) +*Full field list already shown [earlier on this page](#schema-class-Atmosphere) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+
-**Possible Subclasses / Enumerations of Atmosphere:** +

+ + 💡 Submit Term Feedback + +

-CalcinationGaseousEnvironment +id (Optional) -**Description:** The specific gaseous environment maintained during a calcination step -(e.g. "air", "N2", "10% O2/N2"). +**Description:** No description available -**CURIE:** [`VOC4CAT:0000055`](https://w3id.org/nfdi4cat/voc4cat_0000055) +**Data Type:** string -**Schema Reference:** [CalcinationGaseousEnvironment](./elements/classes/CalcinationGaseousEnvironment.md) +**Cardinality:** Optional -

- - 💡 Submit Term Feedback - -

+**Schema Reference:** [id](./elements/slots/id.md)

- + 💡 Submit Term Feedback

@@ -1221,63 +1304,23 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [QuantitativeRange](./elements/classes/QuantitativeRange.md) - -**Slots** - -
-title (Optional) - -**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional +*Full field list already shown [earlier on this page](#schema-class-QuantitativeRange) -- this class is reached from multiple fields.* -**Schema Reference:** [title](./elements/slots/title.md) +

- + 💡 Submit Term Feedback

-
-description (Optional) +

+ + 💡 Submit Term Feedback + +

-**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional - -**Schema Reference:** [description](./elements/slots/description.md) - -

- - 💡 Submit Term Feedback - -

- -

- - 💡 Submit Term Feedback - -

- -

- - 💡 Submit Term Feedback - -

- -

- - 💡 Submit Term Feedback - -

- -
+
EDX **Description:** Energy-dispersive X-ray spectroscopy for elemental mapping and quantification. @@ -1310,13 +1353,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [EnergyQuantity](./elements/classes/EnergyQuantity.md) +*Full field list already shown [earlier on this page](#schema-class-EnergyQuantity) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -1346,13 +1385,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [Duration](./elements/classes/Duration.md) +*Full field list already shown [earlier on this page](#schema-class-Duration) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -1398,13 +1433,30 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+

💡 Submit Term Feedback

-
+
InfraredSpectroscopy **Description:** Infrared spectroscopy (FTIR/ATR) for functional group and surface species identification. @@ -1438,13 +1490,9 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan"). **CURIE:** [`VOC4CAT:0000108`](https://w3id.org/nfdi4cat/voc4cat_0000108) -**Schema Reference:** [OperationMode](./elements/classes/OperationMode.md) +*Full field list already shown [earlier on this page](#schema-class-OperationMode) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -1481,49 +1529,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [QuantitativeRange](./elements/classes/QuantitativeRange.md) - -**Slots** - -

-title (Optional) - -**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional +*Full field list already shown [earlier on this page](#schema-class-QuantitativeRange) -- this class is reached from multiple fields.* -**Schema Reference:** [title](./elements/slots/title.md) - -

- - 💡 Submit Term Feedback - -

- -
-description (Optional) - -**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional - -**Schema Reference:** [description](./elements/slots/description.md) - -

- - 💡 Submit Term Feedback - -

- -

- - 💡 Submit Term Feedback - -

+

@@ -1553,14 +1561,29 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer

has temperature (Optional) -**Description:** No description available +**Description:** The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. -**Data Type:** string +**Data Type:** Temperature **Cardinality:** Optional +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + **Schema Reference:** [has_temperature](./elements/slots/has_temperature.md) +**Data Type Class Details:** + +
+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -1587,13 +1610,13 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer

-number of scans (Optional, Multivalued) +number of scans (Optional) **Description:** Number of scans or accumulations recorded. **Data Type:** integer -**Cardinality:** Optional, Multivalued +**Cardinality:** Optional **CURIE:** [`coremeta4cat:number_of_scans`](https://w3id.org/nfdi4cat/coremeta4cat/number_of_scans) @@ -1614,7 +1637,7 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Cardinality:** Optional, Multivalued -**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) +**CURIE:** [`VOC4CAT:0007809`](https://w3id.org/nfdi4cat/voc4cat_0007809) **Schema Reference:** [has_atmosphere](./elements/slots/has_atmosphere.md) @@ -1628,34 +1651,29 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **CURIE:** [`coremeta4cat:Atmosphere`](https://w3id.org/nfdi4cat/coremeta4cat/Atmosphere) -**Schema Reference:** [Atmosphere](./elements/classes/Atmosphere.md) +*Full field list already shown [earlier on this page](#schema-class-Atmosphere) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+
-**Possible Subclasses / Enumerations of Atmosphere:** +

+ + 💡 Submit Term Feedback + +

-CalcinationGaseousEnvironment +id (Optional) -**Description:** The specific gaseous environment maintained during a calcination step -(e.g. "air", "N2", "10% O2/N2"). +**Description:** No description available -**CURIE:** [`VOC4CAT:0000055`](https://w3id.org/nfdi4cat/voc4cat_0000055) +**Data Type:** string -**Schema Reference:** [CalcinationGaseousEnvironment](./elements/classes/CalcinationGaseousEnvironment.md) +**Cardinality:** Optional -

- - 💡 Submit Term Feedback - -

+**Schema Reference:** [id](./elements/slots/id.md)

- + 💡 Submit Term Feedback

@@ -1666,7 +1684,7 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").

-
+
DRIFTS **Description:** Diffuse reflectance infrared Fourier transform spectroscopy for in-situ @@ -1691,61 +1709,274 @@ surface species identification under reactive gas conditions. **Schema Reference:** [adsorption_gas](./elements/slots/adsorption_gas.md) +**Data Type Class Details:** + +
+ChemicalEntity + +**Description:** Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. + +**CURIE:** [`CHEBI:23367`](http://purl.obolibrary.org/obo/CHEBI_23367) + +**Schema Reference:** [ChemicalEntity](./elements/classes/ChemicalEntity.md) + +**Slots** + +
+inchi (Recommended) + +**Description:** The slot to provide the InChi descriptor of a ChemicalEntity. + +**Data Type:** InChi + +**Cardinality:** Recommended + +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + +**Schema Reference:** [inchi](./elements/slots/inchi.md) + +**Data Type Class Details:** + +
+InChi + +**Description:** A structure descriptor which conforms to the InChI format specification. + +**CURIE:** [`CHEMINF:000113`](http://semanticscience.org/resource/CHEMINF_000113) + +**Schema Reference:** [InChi](./elements/classes/InChi.md) +

- + + 💡 Submit Term Feedback + +

+ +

+ 💡 Submit Term Feedback

-has atmosphere (Optional, Multivalued) +inchikey (Recommended) -**Description:** Gaseous environment or atmospheric conditions during a process. +**Description:** The slot to provide the InChiKey of a ChemicalEntity. -**Data Type:** Atmosphere +**Data Type:** InChIKey -**Cardinality:** Optional, Multivalued +**Cardinality:** Recommended **CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) -**Schema Reference:** [has_atmosphere](./elements/slots/has_atmosphere.md) +**Schema Reference:** [inchikey](./elements/slots/inchikey.md) **Data Type Class Details:** +
+InChIKey + +**Description:** No description available + +**CURIE:** [`CHEMINF:000059`](http://semanticscience.org/resource/CHEMINF_000059) + +**Schema Reference:** [InChIKey](./elements/classes/InChIKey.md) + +

+ + 💡 Submit Term Feedback + +

+ +

+ + 💡 Submit Term Feedback + +

+
-Atmosphere +smiles (Recommended) -**Description:** A qualitative descriptor of the gaseous environment or atmospheric -conditions during a process (e.g. "air", "N2", "5% H2/Ar"). +**Description:** The slot to provide the canonical SMILES descriptor of a ChemicalEntity. -**CURIE:** [`coremeta4cat:Atmosphere`](https://w3id.org/nfdi4cat/coremeta4cat/Atmosphere) +**Data Type:** SMILES -**Schema Reference:** [Atmosphere](./elements/classes/Atmosphere.md) +**Cardinality:** Recommended + +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + +**Schema Reference:** [smiles](./elements/slots/smiles.md) + +**Data Type Class Details:** + +
+SMILES + +**Description:** A structure descriptor that denotes a molecular structure as a graph and conforms to the SMILES format specification. + +**CURIE:** [`CHEMINF:000018`](http://semanticscience.org/resource/CHEMINF_000018) + +**Schema Reference:** [SMILES](./elements/classes/SMILES.md)

- + 💡 Submit Term Feedback

-**Possible Subclasses / Enumerations of Atmosphere:** +

+ + 💡 Submit Term Feedback + +

-CalcinationGaseousEnvironment +molecular formula (Recommended) -**Description:** The specific gaseous environment maintained during a calcination step -(e.g. "air", "N2", "10% O2/N2"). +**Description:** The slot to provide the IUPAC formula of a ChemicalEntity. -**CURIE:** [`VOC4CAT:0000055`](https://w3id.org/nfdi4cat/voc4cat_0000055) +**Data Type:** MolecularFormula -**Schema Reference:** [CalcinationGaseousEnvironment](./elements/classes/CalcinationGaseousEnvironment.md) +**Cardinality:** Recommended + +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + +**Schema Reference:** [molecular_formula](./elements/slots/molecular_formula.md) + +**Data Type Class Details:** + +
+MolecularFormula + +**Description:** A structure descriptor which identifies each constituent element by its chemical symbol and indicates the number of atoms of each element found in each discrete molecule of that compound. + +**CURIE:** [`CHEMINF:000042`](http://semanticscience.org/resource/CHEMINF_000042) + +**Schema Reference:** [MolecularFormula](./elements/classes/MolecularFormula.md)

- + + 💡 Submit Term Feedback + +

+ +

+ + 💡 Submit Term Feedback + +

+ +
+iupac name (Recommended) + +**Description:** The slot to provide the IUPAC name of a ChemicalEntity. + +**Data Type:** IUPACName + +**Cardinality:** Recommended + +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + +**Schema Reference:** [iupac_name](./elements/slots/iupac_name.md) + +**Data Type Class Details:** + +
+IUPACName + +**Description:** A systematic name which is formulated according to the rules and recommendations for chemical nomenclature set out by the International Union of Pure and Applied Chemistry (IUPAC). + +**CURIE:** [`CHEMINF:000107`](http://semanticscience.org/resource/CHEMINF_000107) + +**Schema Reference:** [IUPACName](./elements/classes/IUPACName.md) + +

+ + 💡 Submit Term Feedback + +

+ +

+ + 💡 Submit Term Feedback + +

+ +
+has molar mass (Recommended) + +**Description:** The slot to provide the MolarMass of a ChemicalEntity. + +**Data Type:** MolarMass + +**Cardinality:** Recommended + +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + +**Schema Reference:** [has_molar_mass](./elements/slots/has_molar_mass.md) + +**Data Type Class Details:** + +
+MolarMass + +**Description:** A Mass (physical quality) that quantifies the mass of a homogeneous ChemicalSubstance containing 6.02 x 10^23 atoms or molecules. + +**CURIE:** [`AFR:0002409`](http://purl.allotrope.org/ontologies/result#AFR_0002409) + +**Schema Reference:** [MolarMass](./elements/classes/MolarMass.md) + +

+ + 💡 Submit Term Feedback + +

+ +

+ + 💡 Submit Term Feedback + +

+ +

+ 💡 Submit Term Feedback

+

+ + 💡 Submit Term Feedback + +

+ +
+has atmosphere (Optional, Multivalued) + +**Description:** Gaseous environment or atmospheric conditions during a process. + +**Data Type:** Atmosphere + +**Cardinality:** Optional, Multivalued + +**CURIE:** [`VOC4CAT:0007809`](https://w3id.org/nfdi4cat/voc4cat_0007809) + +**Schema Reference:** [has_atmosphere](./elements/slots/has_atmosphere.md) + +**Data Type Class Details:** + +
+Atmosphere + +**Description:** A qualitative descriptor of the gaseous environment or atmospheric +conditions during a process (e.g. "air", "N2", "5% H2/Ar"). + +**CURIE:** [`coremeta4cat:Atmosphere`](https://w3id.org/nfdi4cat/coremeta4cat/Atmosphere) + +*Full field list already shown [earlier on this page](#schema-class-Atmosphere) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -1767,7 +1998,7 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **Data Type Class Details:** -

+
VolumeFlowRate **Description:** Volume of fluid passing a given point per unit time. @@ -1817,49 +2048,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [QuantitativeRange](./elements/classes/QuantitativeRange.md) - -**Slots** - -
-title (Optional) - -**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional - -**Schema Reference:** [title](./elements/slots/title.md) - -

- - 💡 Submit Term Feedback - -

- -
-description (Optional) - -**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional +*Full field list already shown [earlier on this page](#schema-class-QuantitativeRange) -- this class is reached from multiple fields.* -**Schema Reference:** [description](./elements/slots/description.md) - -

- - 💡 Submit Term Feedback - -

- -

- - 💡 Submit Term Feedback - -

+

@@ -1965,14 +2156,29 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer

has temperature (Optional) -**Description:** No description available +**Description:** The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. -**Data Type:** string +**Data Type:** Temperature **Cardinality:** Optional +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + **Schema Reference:** [has_temperature](./elements/slots/has_temperature.md) +**Data Type Class Details:** + +
+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -1980,13 +2186,13 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer

-number of scans (Optional, Multivalued) +number of scans (Optional) **Description:** Number of scans or accumulations recorded. **Data Type:** integer -**Cardinality:** Optional, Multivalued +**Cardinality:** Optional **CURIE:** [`coremeta4cat:number_of_scans`](https://w3id.org/nfdi4cat/coremeta4cat/number_of_scans) @@ -1998,13 +2204,30 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+

💡 Submit Term Feedback

-
+
RamanSpectroscopy **Description:** Raman spectroscopy for vibrational and structural characterization. @@ -2037,13 +2260,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [LengthQuantity](./elements/classes/LengthQuantity.md) +*Full field list already shown [earlier on this page](#schema-class-LengthQuantity) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -2066,7 +2285,7 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Data Type Class Details:** -

+
PowerQuantity **Description:** Rate of energy transfer per unit time (e.g. laser power in mW). @@ -2128,13 +2347,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [Duration](./elements/classes/Duration.md) +*Full field list already shown [earlier on this page](#schema-class-Duration) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -2143,13 +2358,13 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer

-number of scans (Optional, Multivalued) +number of scans (Optional) **Description:** Number of scans or accumulations recorded. **Data Type:** integer -**Cardinality:** Optional, Multivalued +**Cardinality:** Optional **CURIE:** [`coremeta4cat:number_of_scans`](https://w3id.org/nfdi4cat/coremeta4cat/number_of_scans) @@ -2170,7 +2385,7 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Cardinality:** Optional, Multivalued -**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) +**CURIE:** [`VOC4CAT:0007809`](https://w3id.org/nfdi4cat/voc4cat_0007809) **Schema Reference:** [has_atmosphere](./elements/slots/has_atmosphere.md) @@ -2184,31 +2399,9 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **CURIE:** [`coremeta4cat:Atmosphere`](https://w3id.org/nfdi4cat/coremeta4cat/Atmosphere) -**Schema Reference:** [Atmosphere](./elements/classes/Atmosphere.md) - -

- - 💡 Submit Term Feedback - -

- -**Possible Subclasses / Enumerations of Atmosphere:** - -
-CalcinationGaseousEnvironment - -**Description:** The specific gaseous environment maintained during a calcination step -(e.g. "air", "N2", "10% O2/N2"). - -**CURIE:** [`VOC4CAT:0000055`](https://w3id.org/nfdi4cat/voc4cat_0000055) - -**Schema Reference:** [CalcinationGaseousEnvironment](./elements/classes/CalcinationGaseousEnvironment.md) +*Full field list already shown [earlier on this page](#schema-class-Atmosphere) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -2219,14 +2412,29 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").

has temperature (Optional) -**Description:** No description available +**Description:** The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. -**Data Type:** string +**Data Type:** Temperature **Cardinality:** Optional +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + **Schema Reference:** [has_temperature](./elements/slots/has_temperature.md) +**Data Type Class Details:** + +
+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -2252,13 +2460,30 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+

💡 Submit Term Feedback

-
+
NMRSpectroscopy **Description:** Nuclear magnetic resonance spectroscopy for structure elucidation. @@ -2304,6 +2529,19 @@ this subprofile. **Schema Reference:** [solvent](./elements/slots/solvent.md) +**Data Type Class Details:** + +
+ChemicalEntity + +**Description:** Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. + +**CURIE:** [`CHEBI:23367`](http://purl.obolibrary.org/obo/CHEBI_23367) + +*Full field list already shown [earlier on this page](#schema-class-ChemicalEntity) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -2334,14 +2572,29 @@ this subprofile.

has temperature (Optional) -**Description:** No description available +**Description:** The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. -**Data Type:** string +**Data Type:** Temperature **Cardinality:** Optional +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + **Schema Reference:** [has_temperature](./elements/slots/has_temperature.md) +**Data Type Class Details:** + +
+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -2387,13 +2640,13 @@ this subprofile.

-number of scans (Optional, Multivalued) +number of scans (Optional) **Description:** Number of scans or accumulations recorded. **Data Type:** integer -**Cardinality:** Optional, Multivalued +**Cardinality:** Optional **CURIE:** [`coremeta4cat:number_of_scans`](https://w3id.org/nfdi4cat/coremeta4cat/number_of_scans) @@ -2414,7 +2667,7 @@ this subprofile. **Cardinality:** Optional, Multivalued -**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) +**CURIE:** [`VOC4CAT:0007809`](https://w3id.org/nfdi4cat/voc4cat_0007809) **Schema Reference:** [has_atmosphere](./elements/slots/has_atmosphere.md) @@ -2428,34 +2681,29 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **CURIE:** [`coremeta4cat:Atmosphere`](https://w3id.org/nfdi4cat/coremeta4cat/Atmosphere) -**Schema Reference:** [Atmosphere](./elements/classes/Atmosphere.md) +*Full field list already shown [earlier on this page](#schema-class-Atmosphere) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+
-**Possible Subclasses / Enumerations of Atmosphere:** +

+ + 💡 Submit Term Feedback + +

-CalcinationGaseousEnvironment +id (Optional) -**Description:** The specific gaseous environment maintained during a calcination step -(e.g. "air", "N2", "10% O2/N2"). +**Description:** No description available -**CURIE:** [`VOC4CAT:0000055`](https://w3id.org/nfdi4cat/voc4cat_0000055) +**Data Type:** string -**Schema Reference:** [CalcinationGaseousEnvironment](./elements/classes/CalcinationGaseousEnvironment.md) +**Cardinality:** Optional -

- - 💡 Submit Term Feedback - -

+**Schema Reference:** [id](./elements/slots/id.md)

- + 💡 Submit Term Feedback

@@ -2466,7 +2714,7 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").

-
+
TransmissionElectronMicroscopy **Description:** TEM for atomic-resolution imaging and diffraction of catalyst particles. @@ -2500,13 +2748,9 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan"). **CURIE:** [`VOC4CAT:0000108`](https://w3id.org/nfdi4cat/voc4cat_0000108) -**Schema Reference:** [OperationMode](./elements/classes/OperationMode.md) +*Full field list already shown [earlier on this page](#schema-class-OperationMode) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -2514,6 +2758,23 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan").

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+
gun type (Optional, Multivalued) @@ -2548,7 +2809,7 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan"). **Data Type Class Details:** -
+
ElectricPotential **Description:** A quantitative measure of electric potential difference or voltage. @@ -2594,7 +2855,7 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan").

-
+
ScanningElectronMicroscopy **Description:** SEM for surface morphology and particle size/shape imaging. @@ -2645,6 +2906,23 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan").

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+
gun type (Optional, Multivalued) @@ -2686,13 +2964,9 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan"). **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [ElectricPotential](./elements/classes/ElectricPotential.md) +*Full field list already shown [earlier on this page](#schema-class-ElectricPotential) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -2725,7 +2999,7 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan").

-
+
Thermogravimetry **Description:** Thermogravimetric analysis (TGA/DTG) for mass loss, decomposition, and oxidation state characterization. @@ -2759,13 +3033,9 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan"). **CURIE:** [`VOC4CAT:0000108`](https://w3id.org/nfdi4cat/voc4cat_0000108) -**Schema Reference:** [OperationMode](./elements/classes/OperationMode.md) +*Full field list already shown [earlier on this page](#schema-class-OperationMode) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -2782,7 +3052,7 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan"). **Cardinality:** Optional, Multivalued -**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) +**CURIE:** [`VOC4CAT:0007809`](https://w3id.org/nfdi4cat/voc4cat_0007809) **Schema Reference:** [has_atmosphere](./elements/slots/has_atmosphere.md) @@ -2796,31 +3066,9 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **CURIE:** [`coremeta4cat:Atmosphere`](https://w3id.org/nfdi4cat/coremeta4cat/Atmosphere) -**Schema Reference:** [Atmosphere](./elements/classes/Atmosphere.md) - -

- - 💡 Submit Term Feedback - -

- -**Possible Subclasses / Enumerations of Atmosphere:** - -
-CalcinationGaseousEnvironment - -**Description:** The specific gaseous environment maintained during a calcination step -(e.g. "air", "N2", "10% O2/N2"). - -**CURIE:** [`VOC4CAT:0000055`](https://w3id.org/nfdi4cat/voc4cat_0000055) - -**Schema Reference:** [CalcinationGaseousEnvironment](./elements/classes/CalcinationGaseousEnvironment.md) +*Full field list already shown [earlier on this page](#schema-class-Atmosphere) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -2841,6 +3089,19 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **Schema Reference:** [initial_temperature](./elements/slots/initial_temperature.md) +**Data Type Class Details:** + +

+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -2860,6 +3121,19 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **Schema Reference:** [final_temperature](./elements/slots/final_temperature.md) +**Data Type Class Details:** + +

+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -2879,12 +3153,46 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **Schema Reference:** [has_sample_mass](./elements/slots/has_sample_mass.md) +**Data Type Class Details:** + +

+Mass + +**Description:** The strength of a body's gravitational attraction to other bodies. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +**Schema Reference:** [Mass](./elements/classes/Mass.md) + +

+ + 💡 Submit Term Feedback + +

+

💡 Submit Term Feedback

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+
has temperature range (Optional) @@ -2912,51 +3220,11 @@ Aligned to qudt:Quantity (as in the DCAT-AP-PLUS QuantitativeAttribute pattern) but with min_value / max_value instead of a single value to represent an interval rather than a point value. Provide the shared unit as a QUDT DefinedTerm. -**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) - -**Schema Reference:** [QuantitativeRange](./elements/classes/QuantitativeRange.md) - -**Slots** - -
-title (Optional) - -**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional - -**Schema Reference:** [title](./elements/slots/title.md) - -

- - 💡 Submit Term Feedback - -

- -
-description (Optional) - -**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional - -**Schema Reference:** [description](./elements/slots/description.md) - -

- - 💡 Submit Term Feedback - -

- -

- - 💡 Submit Term Feedback - -

+**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-QuantitativeRange) -- this class is reached from multiple fields.* + +

@@ -2979,7 +3247,7 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Data Type Class Details:** -

+
HeatingRate **Description:** Rate of temperature change per unit time during a thermal ramp. @@ -3015,7 +3283,7 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Data Type Class Details:** -
+
HeatingProcedure **Description:** A qualitative descriptor of the thermal programme or heating procedure @@ -3043,7 +3311,7 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

-
+
TPR **Description:** Temperature-programmed reduction for reducibility and metal-support interaction characterization. @@ -3073,6 +3341,23 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+
has temperature range (Optional) @@ -3102,49 +3387,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [QuantitativeRange](./elements/classes/QuantitativeRange.md) - -**Slots** - -
-title (Optional) - -**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional - -**Schema Reference:** [title](./elements/slots/title.md) - -

- - 💡 Submit Term Feedback - -

- -
-description (Optional) - -**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional - -**Schema Reference:** [description](./elements/slots/description.md) - -

- - 💡 Submit Term Feedback - -

+*Full field list already shown [earlier on this page](#schema-class-QuantitativeRange) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -3174,13 +3419,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [HeatingRate](./elements/classes/HeatingRate.md) +*Full field list already shown [earlier on this page](#schema-class-HeatingRate) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -3211,13 +3452,9 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **CURIE:** [`coremeta4cat:HeatingProcedure`](https://w3id.org/nfdi4cat/coremeta4cat/HeatingProcedure) -**Schema Reference:** [HeatingProcedure](./elements/classes/HeatingProcedure.md) +*Full field list already shown [earlier on this page](#schema-class-HeatingProcedure) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -3231,7 +3468,7 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

-
+
TPO **Description:** Temperature-programmed oxidation for coke quantification and reoxidation characterization. @@ -3261,6 +3498,23 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+
has temperature range (Optional) @@ -3290,49 +3544,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [QuantitativeRange](./elements/classes/QuantitativeRange.md) - -**Slots** - -
-title (Optional) - -**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional - -**Schema Reference:** [title](./elements/slots/title.md) - -

- - 💡 Submit Term Feedback - -

- -
-description (Optional) - -**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional - -**Schema Reference:** [description](./elements/slots/description.md) - -

- - 💡 Submit Term Feedback - -

+*Full field list already shown [earlier on this page](#schema-class-QuantitativeRange) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -3362,13 +3576,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [HeatingRate](./elements/classes/HeatingRate.md) +*Full field list already shown [earlier on this page](#schema-class-HeatingRate) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -3399,13 +3609,9 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **CURIE:** [`coremeta4cat:HeatingProcedure`](https://w3id.org/nfdi4cat/coremeta4cat/HeatingProcedure) -**Schema Reference:** [HeatingProcedure](./elements/classes/HeatingProcedure.md) +*Full field list already shown [earlier on this page](#schema-class-HeatingProcedure) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -3419,7 +3625,7 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

-
+
BET **Description:** Brunauer-Emmett-Teller analysis for specific surface area and pore size distribution. @@ -3462,6 +3668,19 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **Schema Reference:** [degassing_temperature](./elements/slots/degassing_temperature.md) +**Data Type Class Details:** + +
+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -3481,6 +3700,19 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **Schema Reference:** [measurement_temperature](./elements/slots/measurement_temperature.md) +**Data Type Class Details:** + +

+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -3519,19 +3751,49 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **Schema Reference:** [has_sample_mass](./elements/slots/has_sample_mass.md) +**Data Type Class Details:** + +

+Mass + +**Description:** The strength of a body's gravitational attraction to other bodies. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Mass) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+

💡 Submit Term Feedback

-
+
ICPAES **Description:** Inductively coupled plasma atomic emission spectroscopy for bulk elemental composition. @@ -3618,13 +3880,30 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+

💡 Submit Term Feedback

-
+
ElementalAnalysis **Description:** Combustion elemental analysis (CHNS/O) for carbon, hydrogen, nitrogen, sulfur content. @@ -3661,33 +3940,76 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **Data Type:** Temperature -**Cardinality:** Optional, Multivalued +**Cardinality:** Optional, Multivalued + +**CURIE:** [`coremeta4cat:combustion_temperature`](https://w3id.org/nfdi4cat/coremeta4cat/combustion_temperature) + +**Schema Reference:** [combustion_temperature](./elements/slots/combustion_temperature.md) + +**Data Type Class Details:** + +
+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+ +

+ + 💡 Submit Term Feedback + +

+ +
+carrier gas (Optional, Multivalued) + +**Description:** Carrier gas used in a process (e.g. in GC analysis or ALD deposition). + +**Data Type:** ChemicalEntity + +**Cardinality:** Optional, Multivalued + +**CURIE:** [`coremeta4cat:carrier_gas`](https://w3id.org/nfdi4cat/coremeta4cat/carrier_gas) + +**Schema Reference:** [carrier_gas](./elements/slots/carrier_gas.md) + +**Data Type Class Details:** + +
+ChemicalEntity + +**Description:** Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. + +**CURIE:** [`CHEBI:23367`](http://purl.obolibrary.org/obo/CHEBI_23367) -**CURIE:** [`coremeta4cat:combustion_temperature`](https://w3id.org/nfdi4cat/coremeta4cat/combustion_temperature) +*Full field list already shown [earlier on this page](#schema-class-ChemicalEntity) -- this class is reached from multiple fields.* -**Schema Reference:** [combustion_temperature](./elements/slots/combustion_temperature.md) +

- + 💡 Submit Term Feedback

-carrier gas (Optional, Multivalued) - -**Description:** Carrier gas used in a process (e.g. in GC analysis or ALD deposition). +id (Optional) -**Data Type:** ChemicalEntity +**Description:** No description available -**Cardinality:** Optional, Multivalued +**Data Type:** string -**CURIE:** [`coremeta4cat:carrier_gas`](https://w3id.org/nfdi4cat/coremeta4cat/carrier_gas) +**Cardinality:** Optional -**Schema Reference:** [carrier_gas](./elements/slots/carrier_gas.md) +**Schema Reference:** [id](./elements/slots/id.md)

- + 💡 Submit Term Feedback

@@ -3698,7 +4020,7 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

-
+
UVVisSpectroscopy **Description:** UV-Vis spectroscopy for electronic transitions, band gap, and concentration determination. @@ -3710,43 +4032,40 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **Slots**
-minimum wavelength (Optional, Multivalued) +wavelength range (Optional, Multivalued) -**Description:** Minimum wavelength of the UV-Vis scan range. +**Description:** Wavelength range of the UV-Vis scan, provided as a QuantitativeRange +with min_value and max_value (unit_code: "nm"). -**Data Type:** float +**Data Type:** QuantitativeRange **Cardinality:** Optional, Multivalued -**CURIE:** [`coremeta4cat:minimum_wavelength`](https://w3id.org/nfdi4cat/coremeta4cat/minimum_wavelength) +**CURIE:** [`coremeta4cat:wavelength_range`](https://w3id.org/nfdi4cat/coremeta4cat/wavelength_range) -**Schema Reference:** [minimum_wavelength](./elements/slots/minimum_wavelength.md) +**Schema Reference:** [wavelength_range](./elements/slots/wavelength_range.md) -**Unit:** nm - -

- - 💡 Submit Term Feedback - -

+**Data Type Class Details:**
-maximum wavelength (Optional, Multivalued) - -**Description:** Maximum wavelength of the UV-Vis scan range. +QuantitativeRange -**Data Type:** float +**Description:** A quantitative property expressed as a range between a lower and upper bound, +sharing a common unit. Used where an experiment operates over a range of +conditions (e.g. a temperature sweep, a feed concentration window). -**Cardinality:** Optional, Multivalued +Aligned to qudt:Quantity (as in the DCAT-AP-PLUS QuantitativeAttribute pattern) +but with min_value / max_value instead of a single value to represent an +interval rather than a point value. Provide the shared unit as a QUDT DefinedTerm. -**CURIE:** [`coremeta4cat:maximum_wavelength`](https://w3id.org/nfdi4cat/coremeta4cat/maximum_wavelength) +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [maximum_wavelength](./elements/slots/maximum_wavelength.md) +*Full field list already shown [earlier on this page](#schema-class-QuantitativeRange) -- this class is reached from multiple fields.* -**Unit:** nm +

- + 💡 Submit Term Feedback

@@ -3785,6 +4104,19 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **Schema Reference:** [solvent](./elements/slots/solvent.md) +**Data Type Class Details:** + +
+ChemicalEntity + +**Description:** Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. + +**CURIE:** [`CHEBI:23367`](http://purl.obolibrary.org/obo/CHEBI_23367) + +*Full field list already shown [earlier on this page](#schema-class-ChemicalEntity) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -3794,27 +4126,63 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

has concentration (Optional) -**Description:** No description available +**Description:** The slot to provide the Concentration of a ChemicalSubstance. -**Data Type:** string +**Data Type:** Concentration **Cardinality:** Optional +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + **Schema Reference:** [has_concentration](./elements/slots/has_concentration.md) +**Data Type Class Details:** + +
+Concentration + +**Description:** A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture. + +**CURIE:** [`CHMO:0002820`](http://purl.obolibrary.org/obo/CHMO_0002820) + +**Schema Reference:** [Concentration](./elements/classes/Concentration.md) + +

+ + 💡 Submit Term Feedback + +

+

💡 Submit Term Feedback

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+

💡 Submit Term Feedback

-
+
PhotoluminescenceSpectroscopy **Description:** Photoluminescence spectroscopy for defect and charge carrier characterization. @@ -3906,13 +4274,9 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [Duration](./elements/classes/Duration.md) +*Full field list already shown [earlier on this page](#schema-class-Duration) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -3920,6 +4284,23 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+
excitation wavelength (Optional, Multivalued) @@ -3942,13 +4323,9 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [LengthQuantity](./elements/classes/LengthQuantity.md) +*Full field list already shown [earlier on this page](#schema-class-LengthQuantity) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -3978,13 +4355,9 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [LengthQuantity](./elements/classes/LengthQuantity.md) +*Full field list already shown [earlier on this page](#schema-class-LengthQuantity) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -4014,14 +4387,29 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

has temperature (Optional) -**Description:** No description available +**Description:** The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. -**Data Type:** string +**Data Type:** Temperature **Cardinality:** Optional +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + **Schema Reference:** [has_temperature](./elements/slots/has_temperature.md) +**Data Type Class Details:** + +
+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -4034,7 +4422,7 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

-
+
PhotoluminescenceLifetime **Description:** Time-resolved photoluminescence for charge carrier lifetime and recombination dynamics. @@ -4065,13 +4453,13 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

-number of shots (Optional, Multivalued) +number of shots (Optional) **Description:** Number of laser shots accumulated per measurement point. **Data Type:** integer -**Cardinality:** Optional, Multivalued +**Cardinality:** Optional **CURIE:** [`coremeta4cat:number_of_shots`](https://w3id.org/nfdi4cat/coremeta4cat/number_of_shots) @@ -4083,6 +4471,23 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+
excitation wavelength (Optional, Multivalued) @@ -4105,13 +4510,9 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [LengthQuantity](./elements/classes/LengthQuantity.md) +*Full field list already shown [earlier on this page](#schema-class-LengthQuantity) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -4141,13 +4542,9 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [LengthQuantity](./elements/classes/LengthQuantity.md) +*Full field list already shown [earlier on this page](#schema-class-LengthQuantity) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -4177,14 +4574,29 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

has temperature (Optional) -**Description:** No description available +**Description:** The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. -**Data Type:** string +**Data Type:** Temperature **Cardinality:** Optional +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + **Schema Reference:** [has_temperature](./elements/slots/has_temperature.md) +**Data Type Class Details:** + +
+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -4197,7 +4609,7 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

-
+
CyclicVoltammetry **Description:** Cyclic voltammetry for electrochemical activity, redox potential, and capacitance characterization. @@ -4230,43 +4642,40 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

-minimum potential (Optional, Multivalued) +scan potential range (Optional, Multivalued) -**Description:** Lower potential limit in cyclic voltammetry. +**Description:** Potential window scanned in cyclic voltammetry, provided as a +QuantitativeRange with min_value and max_value (unit_code: "V"). -**Data Type:** float +**Data Type:** QuantitativeRange **Cardinality:** Optional, Multivalued -**CURIE:** [`coremeta4cat:minimum_potential`](https://w3id.org/nfdi4cat/coremeta4cat/minimum_potential) - -**Schema Reference:** [minimum_potential](./elements/slots/minimum_potential.md) +**CURIE:** [`coremeta4cat:scan_potential_range`](https://w3id.org/nfdi4cat/coremeta4cat/scan_potential_range) -**Unit:** V +**Schema Reference:** [scan_potential_range](./elements/slots/scan_potential_range.md) -

- - 💡 Submit Term Feedback - -

+**Data Type Class Details:**
-maximum potential (Optional, Multivalued) - -**Description:** Upper potential limit in cyclic voltammetry. +QuantitativeRange -**Data Type:** float +**Description:** A quantitative property expressed as a range between a lower and upper bound, +sharing a common unit. Used where an experiment operates over a range of +conditions (e.g. a temperature sweep, a feed concentration window). -**Cardinality:** Optional, Multivalued +Aligned to qudt:Quantity (as in the DCAT-AP-PLUS QuantitativeAttribute pattern) +but with min_value / max_value instead of a single value to represent an +interval rather than a point value. Provide the shared unit as a QUDT DefinedTerm. -**CURIE:** [`coremeta4cat:maximum_potential`](https://w3id.org/nfdi4cat/coremeta4cat/maximum_potential) +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [maximum_potential](./elements/slots/maximum_potential.md) +*Full field list already shown [earlier on this page](#schema-class-QuantitativeRange) -- this class is reached from multiple fields.* -**Unit:** V +

- + 💡 Submit Term Feedback

@@ -4293,13 +4702,13 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

-number of cycles (Optional, Multivalued) +number of cycles (Optional) **Description:** Number of repeated cycles in a process (e.g. ALD cycles, impregnation cycles). **Data Type:** integer -**Cardinality:** Optional, Multivalued +**Cardinality:** Optional **CURIE:** [`VOC4CAT:0008123`](https://w3id.org/nfdi4cat/voc4cat_0008123) @@ -4311,6 +4720,23 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+
reference electrode (Optional, Multivalued) @@ -4400,6 +4826,19 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **Schema Reference:** [electrolyte_concentration](./elements/slots/electrolyte_concentration.md) +**Data Type Class Details:** + +
+Concentration + +**Description:** A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture. + +**CURIE:** [`CHMO:0002820`](http://purl.obolibrary.org/obo/CHMO_0002820) + +*Full field list already shown [earlier on this page](#schema-class-Concentration) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -4415,7 +4854,7 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **Cardinality:** Optional, Multivalued -**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) +**CURIE:** [`VOC4CAT:0007809`](https://w3id.org/nfdi4cat/voc4cat_0007809) **Schema Reference:** [has_atmosphere](./elements/slots/has_atmosphere.md) @@ -4429,48 +4868,41 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **CURIE:** [`coremeta4cat:Atmosphere`](https://w3id.org/nfdi4cat/coremeta4cat/Atmosphere) -**Schema Reference:** [Atmosphere](./elements/classes/Atmosphere.md) +*Full field list already shown [earlier on this page](#schema-class-Atmosphere) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+ -**Possible Subclasses / Enumerations of Atmosphere:** +

+ + 💡 Submit Term Feedback + +

-CalcinationGaseousEnvironment +has temperature (Optional) -**Description:** The specific gaseous environment maintained during a calcination step -(e.g. "air", "N2", "10% O2/N2"). +**Description:** The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. -**CURIE:** [`VOC4CAT:0000055`](https://w3id.org/nfdi4cat/voc4cat_0000055) +**Data Type:** Temperature -**Schema Reference:** [CalcinationGaseousEnvironment](./elements/classes/CalcinationGaseousEnvironment.md) +**Cardinality:** Optional -

- - 💡 Submit Term Feedback - -

+**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) -

- - 💡 Submit Term Feedback - -

+**Schema Reference:** [has_temperature](./elements/slots/has_temperature.md) + +**Data Type Class Details:**
-has temperature (Optional) +Temperature -**Description:** No description available +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. -**Data Type:** string +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Cardinality:** Optional +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* -**Schema Reference:** [has_temperature](./elements/slots/has_temperature.md) +

@@ -4484,7 +4916,7 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").

-
+
ConductivityMeasurement **Description:** Electrical conductivity measurement for ionic and electronic transport characterization. @@ -4573,6 +5005,23 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+
reference electrode (Optional, Multivalued) @@ -4662,6 +5111,19 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **Schema Reference:** [electrolyte_concentration](./elements/slots/electrolyte_concentration.md) +**Data Type Class Details:** + +
+Concentration + +**Description:** A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture. + +**CURIE:** [`CHMO:0002820`](http://purl.obolibrary.org/obo/CHMO_0002820) + +*Full field list already shown [earlier on this page](#schema-class-Concentration) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -4677,7 +5139,7 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **Cardinality:** Optional, Multivalued -**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) +**CURIE:** [`VOC4CAT:0007809`](https://w3id.org/nfdi4cat/voc4cat_0007809) **Schema Reference:** [has_atmosphere](./elements/slots/has_atmosphere.md) @@ -4691,31 +5153,9 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **CURIE:** [`coremeta4cat:Atmosphere`](https://w3id.org/nfdi4cat/coremeta4cat/Atmosphere) -**Schema Reference:** [Atmosphere](./elements/classes/Atmosphere.md) - -

- - 💡 Submit Term Feedback - -

- -**Possible Subclasses / Enumerations of Atmosphere:** - -
-CalcinationGaseousEnvironment - -**Description:** The specific gaseous environment maintained during a calcination step -(e.g. "air", "N2", "10% O2/N2"). - -**CURIE:** [`VOC4CAT:0000055`](https://w3id.org/nfdi4cat/voc4cat_0000055) - -**Schema Reference:** [CalcinationGaseousEnvironment](./elements/classes/CalcinationGaseousEnvironment.md) +*Full field list already shown [earlier on this page](#schema-class-Atmosphere) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -4726,14 +5166,29 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").

has temperature (Optional) -**Description:** No description available +**Description:** The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. -**Data Type:** string +**Data Type:** Temperature **Cardinality:** Optional +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + **Schema Reference:** [has_temperature](./elements/slots/has_temperature.md) +**Data Type Class Details:** + +
+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -4746,7 +5201,7 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").

-
+
DynamicLightScattering **Description:** Dynamic light scattering for hydrodynamic particle size distribution in suspension. @@ -4770,6 +5225,19 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **Schema Reference:** [solvent](./elements/slots/solvent.md) +**Data Type Class Details:** + +
+ChemicalEntity + +**Description:** Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. + +**CURIE:** [`CHEBI:23367`](http://purl.obolibrary.org/obo/CHEBI_23367) + +*Full field list already shown [earlier on this page](#schema-class-ChemicalEntity) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -4779,14 +5247,29 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").

has concentration (Optional) -**Description:** No description available +**Description:** The slot to provide the Concentration of a ChemicalSubstance. -**Data Type:** string +**Data Type:** Concentration **Cardinality:** Optional +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + **Schema Reference:** [has_concentration](./elements/slots/has_concentration.md) +**Data Type Class Details:** + +
+Concentration + +**Description:** A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture. + +**CURIE:** [`CHMO:0002820`](http://purl.obolibrary.org/obo/CHMO_0002820) + +*Full field list already shown [earlier on this page](#schema-class-Concentration) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -4815,13 +5298,9 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [LengthQuantity](./elements/classes/LengthQuantity.md) +*Full field list already shown [earlier on this page](#schema-class-LengthQuantity) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -4844,7 +5323,7 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **Data Type Class Details:** -

+
PlaneAngle **Description:** A quantitative measure of a plane angle (e.g. scattering angle in degrees). @@ -4887,14 +5366,29 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").
has temperature (Optional) -**Description:** No description available +**Description:** The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. -**Data Type:** string +**Data Type:** Temperature **Cardinality:** Optional +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + **Schema Reference:** [has_temperature](./elements/slots/has_temperature.md) +**Data Type Class Details:** + +
+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -4914,6 +5408,19 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **Schema Reference:** [dispersant](./elements/slots/dispersant.md) +**Data Type Class Details:** + +

+ChemicalEntity + +**Description:** Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. + +**CURIE:** [`CHEBI:23367`](http://purl.obolibrary.org/obo/CHEBI_23367) + +*Full field list already shown [earlier on this page](#schema-class-ChemicalEntity) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -4942,13 +5449,9 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar"). **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [Duration](./elements/classes/Duration.md) +*Full field list already shown [earlier on this page](#schema-class-Duration) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -4956,13 +5459,30 @@ conditions during a process (e.g. "air", "N2", "5% H2/Ar").

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+

💡 Submit Term Feedback

-
+
ElectroSprayIonizationMassSpectrometry **Description:** Electrospray ionisation mass spectrometry for molecular mass and identity determination. @@ -4996,13 +5516,9 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan"). **CURIE:** [`VOC4CAT:0000108`](https://w3id.org/nfdi4cat/voc4cat_0000108) -**Schema Reference:** [OperationMode](./elements/classes/OperationMode.md) +*Full field list already shown [earlier on this page](#schema-class-OperationMode) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -5032,13 +5548,9 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan"). **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [ElectricPotential](./elements/classes/ElectricPotential.md) +*Full field list already shown [earlier on this page](#schema-class-ElectricPotential) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -5059,6 +5571,19 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan"). **Schema Reference:** [capillary_temperature](./elements/slots/capillary_temperature.md) +**Data Type Class Details:** + +

+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -5106,13 +5631,9 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan"). **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [VolumeFlowRate](./elements/classes/VolumeFlowRate.md) +*Full field list already shown [earlier on this page](#schema-class-VolumeFlowRate) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -5133,64 +5654,59 @@ process (e.g. "transmission", "reflection", "AC", "DC", "full-scan"). **Schema Reference:** [carrier_gas](./elements/slots/carrier_gas.md) -

- - 💡 Submit Term Feedback - -

+**Data Type Class Details:**
-has concentration (Optional) +ChemicalEntity -**Description:** No description available +**Description:** Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. -**Data Type:** string +**CURIE:** [`CHEBI:23367`](http://purl.obolibrary.org/obo/CHEBI_23367) -**Cardinality:** Optional +*Full field list already shown [earlier on this page](#schema-class-ChemicalEntity) -- this class is reached from multiple fields.* -**Schema Reference:** [has_concentration](./elements/slots/has_concentration.md) +

- + 💡 Submit Term Feedback

-has mz range (Optional) +has concentration (Optional) -**Description:** Mass-to-charge ratio scan range (minimum -> maximum m/z) as a QuantitativeRange. -The unit for m/z is dimensionless (Thomson); set unit to the appropriate QUDT term. +**Description:** The slot to provide the Concentration of a ChemicalSubstance. -**Data Type:** QuantitativeRange +**Data Type:** Concentration **Cardinality:** Optional -**CURIE:** [`coremeta4cat:hasMzRange`](https://w3id.org/nfdi4cat/coremeta4cat/hasMzRange) +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) -**Schema Reference:** [has_mz_range](./elements/slots/has_mz_range.md) +**Schema Reference:** [has_concentration](./elements/slots/has_concentration.md) **Data Type Class Details:**
-QuantitativeRange +Concentration -**Description:** A quantitative property expressed as a range between a lower and upper bound, -sharing a common unit. Used where an experiment operates over a range of -conditions (e.g. a temperature sweep, a feed concentration window). +**Description:** A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture. -Aligned to qudt:Quantity (as in the DCAT-AP-PLUS QuantitativeAttribute pattern) -but with min_value / max_value instead of a single value to represent an -interval rather than a point value. Provide the shared unit as a QUDT DefinedTerm. +**CURIE:** [`CHMO:0002820`](http://purl.obolibrary.org/obo/CHMO_0002820) -**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) +*Full field list already shown [earlier on this page](#schema-class-Concentration) -- this class is reached from multiple fields.* -**Schema Reference:** [QuantitativeRange](./elements/classes/QuantitativeRange.md) +
-**Slots** +

+ + 💡 Submit Term Feedback + +

-title (Optional) +id (Optional) **Description:** No description available @@ -5198,36 +5714,46 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Cardinality:** Optional -**Schema Reference:** [title](./elements/slots/title.md) +**Schema Reference:** [id](./elements/slots/id.md)

- + 💡 Submit Term Feedback

-description (Optional) +has mz range (Optional) -**Description:** No description available +**Description:** Mass-to-charge ratio scan range (minimum -> maximum m/z) as a QuantitativeRange. +The unit for m/z is dimensionless (Thomson); set unit to the appropriate QUDT term. -**Data Type:** string +**Data Type:** QuantitativeRange **Cardinality:** Optional -**Schema Reference:** [description](./elements/slots/description.md) +**CURIE:** [`coremeta4cat:hasMzRange`](https://w3id.org/nfdi4cat/coremeta4cat/hasMzRange) -

- - 💡 Submit Term Feedback - -

+**Schema Reference:** [has_mz_range](./elements/slots/has_mz_range.md) + +**Data Type Class Details:** + +
+QuantitativeRange + +**Description:** A quantitative property expressed as a range between a lower and upper bound, +sharing a common unit. Used where an experiment operates over a range of +conditions (e.g. a temperature sweep, a feed concentration window). + +Aligned to qudt:Quantity (as in the DCAT-AP-PLUS QuantitativeAttribute pattern) +but with min_value / max_value instead of a single value to represent an +interval rather than a point value. Provide the shared unit as a QUDT DefinedTerm. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -

- - 💡 Submit Term Feedback - -

+*Full field list already shown [earlier on this page](#schema-class-QuantitativeRange) -- this class is reached from multiple fields.* + +

@@ -5241,7 +5767,7 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer

-
+
GCMS **Description:** Gas chromatography-mass spectrometry for volatile compound identification and quantification. @@ -5265,6 +5791,19 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Schema Reference:** [carrier_gas](./elements/slots/carrier_gas.md) +**Data Type Class Details:** + +
+ChemicalEntity + +**Description:** Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. + +**CURIE:** [`CHEBI:23367`](http://purl.obolibrary.org/obo/CHEBI_23367) + +*Full field list already shown [earlier on this page](#schema-class-ChemicalEntity) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -5303,6 +5842,19 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Schema Reference:** [inlet_temperature](./elements/slots/inlet_temperature.md) +**Data Type Class Details:** + +

+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -5310,39 +5862,40 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer

-minimum oven temperature (Optional, Multivalued) +oven temperature range (Optional, Multivalued) -**Description:** Minimum oven temperature in GC temperature programme. +**Description:** Oven temperature range in the GC temperature programme, provided as a +QuantitativeRange with min_value and max_value (unit_code: "Cel"). -**Data Type:** Temperature +**Data Type:** QuantitativeRange **Cardinality:** Optional, Multivalued -**CURIE:** [`coremeta4cat:minimum_oven_temperature`](https://w3id.org/nfdi4cat/coremeta4cat/minimum_oven_temperature) +**CURIE:** [`coremeta4cat:oven_temperature_range`](https://w3id.org/nfdi4cat/coremeta4cat/oven_temperature_range) -**Schema Reference:** [minimum_oven_temperature](./elements/slots/minimum_oven_temperature.md) +**Schema Reference:** [oven_temperature_range](./elements/slots/oven_temperature_range.md) -

- - 💡 Submit Term Feedback - -

+**Data Type Class Details:**
-maximum oven temperature (Optional, Multivalued) +QuantitativeRange -**Description:** Maximum oven temperature in GC temperature programme. +**Description:** A quantitative property expressed as a range between a lower and upper bound, +sharing a common unit. Used where an experiment operates over a range of +conditions (e.g. a temperature sweep, a feed concentration window). -**Data Type:** Temperature +Aligned to qudt:Quantity (as in the DCAT-AP-PLUS QuantitativeAttribute pattern) +but with min_value / max_value instead of a single value to represent an +interval rather than a point value. Provide the shared unit as a QUDT DefinedTerm. -**Cardinality:** Optional, Multivalued +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**CURIE:** [`coremeta4cat:maximum_oven_temperature`](https://w3id.org/nfdi4cat/coremeta4cat/maximum_oven_temperature) +*Full field list already shown [earlier on this page](#schema-class-QuantitativeRange) -- this class is reached from multiple fields.* -**Schema Reference:** [maximum_oven_temperature](./elements/slots/maximum_oven_temperature.md) +

- + 💡 Submit Term Feedback

@@ -5369,13 +5922,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [HeatingRate](./elements/classes/HeatingRate.md) +*Full field list already shown [earlier on this page](#schema-class-HeatingRate) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -5406,13 +5955,9 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **CURIE:** [`coremeta4cat:HeatingProcedure`](https://w3id.org/nfdi4cat/coremeta4cat/HeatingProcedure) -**Schema Reference:** [HeatingProcedure](./elements/classes/HeatingProcedure.md) +*Full field list already shown [earlier on this page](#schema-class-HeatingProcedure) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -5498,6 +6043,23 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+
column type (Optional, Multivalued) @@ -5530,6 +6092,19 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **Schema Reference:** [eluent](./elements/slots/eluent.md) +**Data Type Class Details:** + +
+ChemicalEntity + +**Description:** Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. + +**CURIE:** [`CHEBI:23367`](http://purl.obolibrary.org/obo/CHEBI_23367) + +*Full field list already shown [earlier on this page](#schema-class-ChemicalEntity) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -5558,13 +6133,9 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [VolumeFlowRate](./elements/classes/VolumeFlowRate.md) +*Full field list already shown [earlier on this page](#schema-class-VolumeFlowRate) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -5585,6 +6156,23 @@ applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h"). **Schema Reference:** [has_injection_volume](./elements/slots/has_injection_volume.md) +**Data Type Class Details:** + +

+Volume + +**Description:** A measure of regions in three-dimensional space. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +**Schema Reference:** [Volume](./elements/classes/Volume.md) + +

+ + 💡 Submit Term Feedback + +

+

💡 Submit Term Feedback @@ -5658,49 +6246,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [QuantitativeRange](./elements/classes/QuantitativeRange.md) - -**Slots** - -

-title (Optional) - -**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional - -**Schema Reference:** [title](./elements/slots/title.md) - -

- - 💡 Submit Term Feedback - -

- -
-description (Optional) - -**Description:** No description available - -**Data Type:** string - -**Cardinality:** Optional - -**Schema Reference:** [description](./elements/slots/description.md) - -

- - 💡 Submit Term Feedback - -

+*Full field list already shown [earlier on this page](#schema-class-QuantitativeRange) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -5714,7 +6262,7 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer

-
+
SizeExclusionChromatography **Description:** Size exclusion chromatography for molecular weight distribution determination. @@ -5728,14 +6276,29 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer
has temperature (Optional) -**Description:** No description available +**Description:** The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. -**Data Type:** string +**Data Type:** Temperature **Cardinality:** Optional +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + **Schema Reference:** [has_temperature](./elements/slots/has_temperature.md) +**Data Type Class Details:** + +
+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -5761,6 +6324,23 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+
column type (Optional, Multivalued) @@ -5793,6 +6373,19 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Schema Reference:** [eluent](./elements/slots/eluent.md) +**Data Type Class Details:** + +
+ChemicalEntity + +**Description:** Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. + +**CURIE:** [`CHEBI:23367`](http://purl.obolibrary.org/obo/CHEBI_23367) + +*Full field list already shown [earlier on this page](#schema-class-ChemicalEntity) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -5821,13 +6414,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [VolumeFlowRate](./elements/classes/VolumeFlowRate.md) +*Full field list already shown [earlier on this page](#schema-class-VolumeFlowRate) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -5848,6 +6437,19 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Schema Reference:** [has_injection_volume](./elements/slots/has_injection_volume.md) +**Data Type Class Details:** + +

+Volume + +**Description:** A measure of regions in three-dimensional space. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Volume) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -5898,7 +6500,7 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer

-
+
HighPerformanceLiquidChromatographyMassSpectrometry **Description:** High-performance liquid chromatography-mass spectrometry for compound identification and quantification. @@ -5950,20 +6552,52 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer
has temperature (Optional) -**Description:** No description available +**Description:** The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. -**Data Type:** string +**Data Type:** Temperature **Cardinality:** Optional +**CURIE:** [`SIO:000008`](http://semanticscience.org/resource/SIO_000008) + **Schema Reference:** [has_temperature](./elements/slots/has_temperature.md) +**Data Type Class Details:** + +
+Temperature + +**Description:** A physical quantity that quantitatively expresses the attribute of hotness or coldness. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Temperature) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback

+
+id (Optional) + +**Description:** No description available + +**Data Type:** string + +**Cardinality:** Optional + +**Schema Reference:** [id](./elements/slots/id.md) + +

+ + 💡 Submit Term Feedback + +

+
column type (Optional, Multivalued) @@ -5996,6 +6630,19 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Schema Reference:** [eluent](./elements/slots/eluent.md) +**Data Type Class Details:** + +
+ChemicalEntity + +**Description:** Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. + +**CURIE:** [`CHEBI:23367`](http://purl.obolibrary.org/obo/CHEBI_23367) + +*Full field list already shown [earlier on this page](#schema-class-ChemicalEntity) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback @@ -6024,13 +6671,9 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) -**Schema Reference:** [VolumeFlowRate](./elements/classes/VolumeFlowRate.md) +*Full field list already shown [earlier on this page](#schema-class-VolumeFlowRate) -- this class is reached from multiple fields.* -

- - 💡 Submit Term Feedback - -

+

@@ -6051,6 +6694,19 @@ interval rather than a point value. Provide the shared unit as a QUDT DefinedTer **Schema Reference:** [has_injection_volume](./elements/slots/has_injection_volume.md) +**Data Type Class Details:** + +

+Volume + +**Description:** A measure of regions in three-dimensional space. + +**CURIE:** [`qudt:Quantity`](http://qudt.org/schema/qudt/Quantity) + +*Full field list already shown [earlier on this page](#schema-class-Volume) -- this class is reached from multiple fields.* + +
+

💡 Submit Term Feedback diff --git a/docs/contributing.md b/docs/contributing.md index 86b872d2a..07c517cbd 100644 --- a/docs/contributing.md +++ b/docs/contributing.md @@ -27,14 +27,28 @@ Not sure whether a field exists, or how to annotate something? Use the [GitHub D --- -## Understanding the vocabulary workbook +## Propose changes via the vocabulary workbook (no coding required) -Download the [vocabulary reference workbook](assets/coremeta4cat_vocabulary.xlsx) for a structured overview of all fields, organised by data class and colour-coded by importance (Mandatory / Recommended / Optional). The workbook opens with an **Introduction** sheet and a **Legend** sheet explaining the colour coding and column meanings. +Download the [vocabulary reference workbook](assets/coremeta4cat_vocabulary.xlsx) — a structured overview of all fields, organised by data class and colour-coded by importance (Mandatory / Recommended / Optional). The **Introduction** and **Legend** sheets explain the colour coding, column meanings, and how to propose changes directly in the file. -The schema is the authoritative source — the workbook is generated from it automatically. +You can use it two ways: + +- **As a reference** — browse it to look up existing fields while designing or annotating your own data sheets. +- **To propose a change** — edit a downloaded copy (correct a description, adjust M/R/O, add a new field or class — you can add a new field and the new class it points to in the same submission) and submit it as a pull request: + + 1. Edit the `Synthesis`, `Characterization`, `Reaction`, or `Simulation` sheet directly. Don't rename sheets or change column headers. + 2. Place the edited file at `inbox/coremeta4cat_vocabulary.xlsx` in a new branch and open a pull request. + 3. An automated check validates the workbook and posts the results as a comment on your PR — including any errors to fix and warnings to review (e.g. if a field you changed is shared across multiple classes, it lists every other class your edit also affects). + 4. If validation passes, a maintainer reviews and merges; the schema updates automatically. + + See [`inbox/README.md`](https://github.com/nfdi4cat/CoreMeta4Cat/blob/main/inbox/README.md) in the repository for the full workflow. + +Rows shown in grey italics in the workbook are inherited from chemdcat-ap, the underlying chemistry model — they're shown for reference but can't be changed through this workflow; open an issue instead. + +The schema is the authoritative source — the workbook is generated from it automatically, so any of your edits are proposals until they're validated and merged, not immediate changes. --- ## Contribute code or schema changes -If you want to contribute a schema change yourself (add a class, slot, or enumeration), please first open an issue to discuss the change. Then follow the developer guidelines in [CONTRIBUTING.md](https://github.com/nfdi4cat/CoreMeta4Cat/blob/main/CONTRIBUTING.md) on GitHub. +If you want to edit the LinkML schema YAML directly (larger structural changes, new modules, etc.), please first open an issue to discuss the change. Then follow the developer guidelines in [CONTRIBUTING.md](https://github.com/nfdi4cat/CoreMeta4Cat/blob/main/CONTRIBUTING.md) on GitHub. diff --git a/docs/design-patterns.md b/docs/design-patterns.md index 347ff0db7..32ff80a9f 100644 --- a/docs/design-patterns.md +++ b/docs/design-patterns.md @@ -22,7 +22,7 @@ This page is written in three tiers. Most users only need the first two. |---|---|---| | **Overview** | Everyone — data providers, repository managers | [The entry point](#the-entry-point-catalysisdataset), [The four pillars](#the-four-pillars) | | **Pattern explanations** | Users who want to understand how to navigate or extend the schema | [Classification pattern](#pattern-1-classification-via-rdf_type), [Activity pattern](#pattern-2-activities-and-plans), [Mixin pattern](#pattern-3-mixin-classes) | -| **Technical depth** | Schema developers and DCAT-AP-PLUS integrators | [Sections marked with 🔬](#deep-dive-the-evaluated-activity-distinction) | +| **Technical depth** | Schema developers and DCAT-AP-PLUS integrators | [Sections marked with 🔬](#deep-dive-the-evaluatedactivity-distinction) | --- @@ -69,12 +69,12 @@ The key points here are: The four CoreMeta4Cat pillars — **Synthesis**, **Characterization**, **Reaction**, and **Simulation** — are the core of the metadata model. Each is a separate class, defined in its own subprofile module, and linked from the `CatalysisDataset` via the slots above. ``` -catcore.yaml (aggregator + CatalysisDataset) - ├── catcore_common.yaml (shared slots and enumerations) - ├── catcore_synthesis_ap.yaml (Synthesis + 12 preparation methods) - ├── catcore_characterization_ap.yaml (Characterization + 28 techniques) - ├── catcore_reaction_ap.yaml (Reaction + 8 reactor types) - └── catcore_simulation_ap.yaml (Simulation + 4 methods + 12 properties) +coremeta4cat.yaml (aggregator + CatalysisDataset) + ├── coremeta4cat_common.yaml (shared slots and enumerations) + ├── coremeta4cat_synthesis_ap.yaml (Synthesis + 12 preparation methods) + ├── coremeta4cat_characterization_ap.yaml (Characterization + 28 techniques) + ├── coremeta4cat_reaction_ap.yaml (Reaction + 8 reactor types) + └── coremeta4cat_simulation_ap.yaml (Simulation + 4 methods + 12 properties) ``` ### Synthesis @@ -138,15 +138,15 @@ catcore.yaml (aggregator + CatalysisDataset) ### Reaction -**What it is:** The catalytic reaction being studied. Unlike Synthesis and Characterization, Reaction is **not** a `DataGeneratingActivity`. It is the process being *observed*, not the process generating the dataset. +**What it is:** The catalytic reaction being studied. Unlike Synthesis and Characterization, Reaction is **not** a `DataGeneratingActivity`. It is the process being *observed*, not the process generating the dataset. In the schema it's named `CatalyticReaction`, and it specializes chemdcat-ap's generic `ChemicalReaction` -- see [Pattern 5: Specializing chemdcat-ap](#pattern-5-specializing-chemdcat-ap-inheritance) below for what that means in practice. **Key links:** -- `carried_out_by` → a `ReactorDesignType` (the physical reactor) -- `had_input_entity` → reactant feeds +- `used_reactor` (`is_a: carried_out_by`) → a `ChemicalReactor` (the physical reactor) +- `used_reactant` (`is_a: had_input_entity`) → the reactant feeds - `product_identification_method` → a `CharacterizationTechnique` used for product analysis -**Eight reactor design types** are defined: +**Eight reactor design types** are defined, all specializing chemdcat-ap's generic `Reactor` class via the abstract `ChemicalReactor`: `FixedBedReactor` · `CSTR` · `PlugFlowReactor` · `Autoclave` · `SlurryReactor` · `Microreactor` · `ElectrochemicalReactor` · `FluidizedBedReactor` @@ -184,7 +184,7 @@ Rather than defining a fixed class hierarchy for every type of catalysis or ever ```yaml rdf_type: - id: voc4cat:0007001 + id: VOC4CAT:0007001 title: "heterogeneous catalysis" ``` @@ -212,16 +212,7 @@ realized_plan: The `rdf_type` slot gives the machine-readable ontology term; the concrete subclass (`Impregnation`, `PowderXRD`, …) provides the structured parameter slots. Both are used together. -The allowed values for `rdf_type` on `CatalysisDataset` are defined in `CatalysisResearchFieldEnum`: - -| Value | Ontology term | Description | -|---|---|---| -| `heterogeneous_catalysis` | `voc4cat:0007001` | Catalyst and reactants in different phases | -| `homogeneous_catalysis` | `voc4cat:0000294` | Catalyst and reactants in the same phase | -| `electrocatalysis` | `voc4cat:0000216` | Catalysis of electrochemical reactions | -| `biocatalysis` | `voc4cat:0000204` | Enzyme or whole-cell catalysis | -| `hybrid_catalysis` | *(pending)* | Combination of two or more approaches | -| `other` | — | Fallback for unlisted fields | +The allowed values for `rdf_type` on `CatalysisDataset` are defined in `CatalysisResearchFieldEnum` -- see the [CatalysisDataset](catalysis-dataset.md) page for the full value table and a worked example combining multiple pillars into one dataset. --- @@ -269,7 +260,12 @@ realized_plan: calcination_gaseous_environment: "air" ``` -This separation means a single `PreparationMethod` record could in principle be shared across multiple `Synthesis` activities — a direct gain for reproducibility. +This separation means a single `PreparationMethod` record could in principle be shared across multiple `Synthesis` activities — a direct gain for reproducibility. That sharing depends on the Plan being independently identifiable, which is why `realized_plan.id` is populated above. + +`Plan` (external, DCAT-AP-PLUS) only carries `title`/`description` — no `id`. Rather than repeat an `id` slot on each of `PreparationMethod`, `CharacterizationTechnique`, `SimulationMethod`, and `ProductIdentificationMethod` individually, CoreMeta4Cat inserts one shared intermediate class, `CatalysisPlan` (`is_a: Plan`, abstract), that adds `id` once; all four then specialize `CatalysisPlan` instead of `Plan` directly. `realized_plan` itself needed `inlined: true` added explicitly on each of its class-level overrides (on `Synthesis`, `Characterization`, `Simulation`) once its range became identifier-bearing — LinkML's default for a single-valued, class-typed slot switches from "inline the whole object" to "reference by id" the moment the range class gains an identifier slot, unless told otherwise. + +!!! note "A LinkML JSON Schema quirk worth knowing" + Slots marked `recommended: true` (not `required: true`) still show up in the generated JSON Schema's `required` array — `gen-json-schema` has no native "recommended" tier to fall back to, so it folds recommended into required rather than dropping the distinction. In practice this means every Recommended field on a class needs a value for an instance to validate via `linkml-run-examples` (or any other JSON-Schema-based validator), not just Mandatory ones. --- @@ -302,22 +298,25 @@ In LinkML, a mixin class has no `class_uri` of its own and generates no independ --- -## Pattern 4: Shared slots in catcore_common +## Pattern 4: Shared slots in coremeta4cat_common !!! abstract "Pattern summary" - Slots referenced by two or more subprofiles are declared once in `catcore_common.yaml` and imported by all subprofiles. This keeps the schema DRY (Don't Repeat Yourself). + Slots referenced by two or more subprofiles are declared once in `coremeta4cat_common.yaml` and imported by all subprofiles. This keeps the schema DRY (Don't Repeat Yourself) -- but it also means editing one changes it everywhere it's used, not just in the context you had in mind. See the warning below. -Some slots appear in multiple pillars — for example, `temperature` is relevant to Synthesis (calcination), Characterization (temperature-programmed experiments), and Reaction (reactor temperature). These shared slots live in `catcore_common.yaml`: +Some slots appear in multiple pillars — for example, `has_atmosphere` is relevant to Synthesis (e.g. `MolecularSynthesis`), Characterization (e.g. `InfraredSpectroscopy`, `NMRSpectroscopy`), and Reaction (`CatalyticReaction`). These shared slots live in `coremeta4cat_common.yaml`: ``` -catcore_common.yaml — shared slots include: - atmosphere, temperature, flow_rate, heating_rate, - equipment, sample_mass, stirring_speed, stirring_duration, - drying_*, calcination_*, concentration, solvent, - experiment_duration, step_size, resolution, ... +coremeta4cat_common.yaml — shared slots include: + has_atmosphere, solvent, has_experiment_duration, + has_heating_rate, has_operation_mode, has_energy, + number_of_scans, resolution, step_size, carrier_gas, + has_sample_mass, has_calcination_*, has_drying_*, ... ``` -Slots that are exclusive to a single subprofile are declared in that subprofile file only. +Slots that are exclusive to a single subprofile are declared in that subprofile file only. Physical quantity slots that belong to chemdcat-ap's own material/chemistry model (e.g. `has_temperature`, `has_pressure`) live further down the import chain, in `material_entities_ap.yaml` — see [Pattern 5](#pattern-5-specializing-chemdcat-ap-inheritance). + +!!! warning "Editing a shared slot changes it everywhere" + LinkML gives each slot exactly one definition, reused via `slots:`/`slot_usage`, not one copy per class. If you edit a shared slot's field through the Excel inbox workflow and no `slot_usage` override already exists for the class you're editing, the change applies to the slot's single global definition -- affecting every other class that uses it too. The inbox tooling detects this and warns you, listing every other class the edit will also affect. If you only meant to change it for one class, that needs a `slot_usage` override added directly in the YAML (open a schema issue), not an Excel edit. --- @@ -348,11 +347,15 @@ was_generated_by: title: "powder X-ray diffraction" is_about_activity: - - type: Reaction # the CO oxidation reaction being monitored - catalyst_quantity: 50.0 - reactant: ["1 vol% CO", "2 vol% O2"] - carried_out_by: - type: FixedBedReactor + - type: CatalyticReaction # the CO oxidation reaction being monitored + catalyst_quantity: + - value: 50.0 + unit: https://qudt.org/vocab/unit/MilliGM + used_reactant: + - title: "CO (1 vol%)" + - title: "O2 (2 vol%)" + used_reactor: + - type: FixedBedReactor ``` If `Reaction` were modelled as a `DataGeneratingActivity`, this relationship would collapse: it would be impossible to distinguish the measurement from the catalytic process it monitors. @@ -366,17 +369,57 @@ The same distinction appears in DCAT-AP-PLUS itself — the NMR example in the b The full import chain, from the CoreMeta4Cat top level down to the DCAT-AP-PLUS base, is: ``` -catcore.yaml - └── catcore_common.yaml - └── chem_dcat_ap - └── chemical_reaction_ap - └── chemical_entities_ap - └── material_entities_ap - └── dcat_ap_plus ← DCAT-AP-PLUS base - ├── catcore_synthesis_ap.yaml - ├── catcore_characterization_ap.yaml - ├── catcore_reaction_ap.yaml - └── catcore_simulation_ap.yaml +coremeta4cat.yaml + └── coremeta4cat_common.yaml + └── chem_dcat_ap.yaml (chemdcat-ap, vendored locally) + └── chemical_reaction_ap.yaml (ChemicalReaction, Reactor) + └── chemical_entities_ap.yaml (ChemicalEntity, MaterialisticMixin) + └── material_entities_ap.yaml (Temperature, Mass, Pressure, ...) + └── dcat_ap_plus ← DCAT-AP-PLUS base (external, not vendored) + ├── coremeta4cat_synthesis_ap.yaml + ├── coremeta4cat_characterization_ap.yaml + ├── coremeta4cat_reaction_ap.yaml + └── coremeta4cat_simulation_ap.yaml ``` Each layer adds domain-specific classes and slots on top of the layer below, without modifying it. This means CoreMeta4Cat datasets remain valid DCAT-AP-PLUS instances, which in turn remain valid DCAT-AP datasets. + +The `chem_dcat_ap.yaml` / `chemical_reaction_ap.yaml` / `chemical_entities_ap.yaml` / `material_entities_ap.yaml` files are chemdcat-ap — vendored (copied) into this repo rather than imported as a package. `dcat_ap_plus` itself is *not* vendored; it's resolved via LinkML's normal import mechanism against its published schema URI. + +--- + +## Pattern 5: Specializing chemdcat-ap (inheritance) + +!!! abstract "Pattern summary" + `CatalyticReaction` and `ChemicalReactor` are `is_a` specializations of chemdcat-ap's generic `ChemicalReaction` and `Reactor` classes, not independent classes that merely resemble them. This means they *inherit* chemdcat-ap's slots on top of their own catalysis-specific ones. + +Earlier versions of this schema modelled `CatalyticReaction` and `ChemicalReaction` as unrelated siblings — both `is_a: EvaluatedActivity`, duplicating the generic reaction concept instead of specializing it. That's been fixed: + +``` +ChemicalReaction (chemdcat-ap) --is_a--> EvaluatedActivity + ^ + | is_a +CatalyticReaction (coremeta4cat) + +Reactor (chemdcat-ap) --is_a--> Device + ^ + | is_a +ChemicalReactor (coremeta4cat, abstract) + ^ + | is_a +FixedBedReactor, CSTR, PlugFlowReactor, Autoclave, +SlurryReactor, Microreactor, ElectrochemicalReactor, FluidizedBedReactor +``` + +**What this means in practice:** + +- `CatalyticReaction` automatically inherits `ChemicalReaction`'s slots — `used_starting_material`, `used_reactant`, `generated_product`, `used_catalyst`, `used_solvent`, `used_reactor`, `has_duration`, `has_temperature`, `has_pressure`, `has_yield`, `has_reaction_step`, `related_resource` — on top of its own catalysis-specific slots (`catalyst_quantity`, `catalyst_type`, `reactor_temperature_range`, ...). +- Where a coremeta4cat-specific slot's purpose fully overlapped with an inherited one, the coremeta4cat slot was removed in favour of the inherited slot: `reactant` was dropped in favour of `used_reactant` (range `Reagent`). Other cases (e.g. `experiment_pressure` vs. the inherited `has_pressure`) are not identical in shape and remain an open reconciliation item, not yet a bug to "fix" by deleting one side. +- Where `CatalyticReaction` needed to *narrow* an inherited slot (e.g. requiring a specific `ChemicalReactor` rather than any generic reactor), the narrowing is applied via `slot_usage` on the most specific already-existing inherited slot (`used_reactor`, `is_a: carried_out_by`) rather than on the generic parent relation (`carried_out_by`) directly. Narrowing the parent relation instead would duplicate `used_reactor` for no reason -- both would resolve to the same effective field, just under two different names. +- The same specialization applies one level down: `ChemicalReactor` (and its 8 concrete reactor types) inherits `Reactor`'s slots, rather than duplicating them. + +**Where you'll see this:** + +- **Generated docs** (`reaction.md`) show the full inherited slot set under `CatalyticReaction`, not just the catalysis-specific ones. +- **The vocabulary workbook** shows inherited fields as grey, read-only rows (see the workbook's Legend sheet) — they're visible for reference, but they belong to chemdcat-ap, not to this schema, so they can't be edited through the Excel inbox workflow. +- **Naming**: the schema class is `CatalyticReaction`, not `Reaction`, specifically to avoid a name clash with chemdcat-ap's `ChemicalReaction` now that one specializes the other. Generated docs display it as "Reaction" for readability, but always use `CatalyticReaction` in data files and code. diff --git a/docs/getting-started.md b/docs/getting-started.md index 646c48553..1ffad1e37 100644 --- a/docs/getting-started.md +++ b/docs/getting-started.md @@ -26,7 +26,7 @@ The path below goes from the simplest possible adoption — using the vocabulary ``` Level 1 ──► Understand the vocabulary hierarchy ↓ -Level 2 ──► Annotate your own spreadsheets with Voc4Cat terms +Level 2 ──► Annotate your own spreadsheets with CoreMeta4Cat terms ↓ Level 3 ──► Write a lightweight JSON converter for your sheet structure ↓ @@ -51,23 +51,75 @@ The workbook has five sheets: | Sheet | What it shows | |---|---| -| **CatCore** | The minimal global field set — catalyst type, support, metal, metal loading, additive, reaction type — with the Voc4Cat term for each | -| **Catalysts synthesis precise** | The full hierarchy of synthesis fields, organised by synthesis step (solvation, mixing, milling, pH adjustment, filtration, crystallisation, washing, dilution, impregnation, drying, calcination, sieving, pelleting), with the corresponding Voc4Cat CURIE shown in each column header | -| **Characterization FF** | Method parameter fields for 10+ characterisation techniques (PXRD, XAS, FTIR, Raman, GC-MS, …), showing which ontology terms apply to which measurement parameters | -| **Characterization results** | The result fields that should be reported for each of the 25 techniques currently in CoreMeta4Cat, with the relevant ontology term for each result type | -| **Cat test** | The full hierarchy of reaction / catalytic test fields — reactor type, operation mode, reactants, solvent, products, analysis — with Voc4Cat CURIEs | +| **CoreMeta4Cat** | The minimal global field set — catalyst type, support, metal, metal loading, additive, reaction type — with the CURIE for each | +| **Synthesis** | The full hierarchy of synthesis fields, organised by synthesis step (solvation, mixing, milling, pH adjustment, filtration, crystallisation, washing, dilution, impregnation, drying, calcination, sieving, pelleting), with the corresponding CURIE shown in each column header | +| **Characterization** | Method parameter fields and result fields for the characterisation techniques currently in CoreMeta4Cat, showing which ontology terms apply to which measurement parameters and result types | +| **Reaction** | The full hierarchy of reaction / catalytic test fields — reactor type, operation mode, reactants, solvent, products, analysis — with CURIEs | +| **Simulation** | Fields for computational simulations — simulation method (DFT, molecular dynamics, microkinetics, Monte Carlo) and the calculated properties they produce — with CURIEs | Use this workbook to find the right term for a concept you want to annotate, and to understand how fields nest within each other (e.g. which parameters belong under a calcination step versus a drying step). +### How the workbook is organised + +Every data sheet (`CoreMeta4Cat`, `Synthesis`, `Characterization`, `Reaction`, `Simulation`) uses the same ten columns — `label`, `type`, `domain`, `M / R / O`, `range`, `multivalued`, `inlined as list`, `unit`, `uri`, `description` — and the same colour coding. Both are explained on the workbook's own **Legend** sheet, reproduced here: + +

+ Legend sheet from the CoreMeta4Cat vocabulary workbook, showing the Mandatory/Recommended/Optional/Inherited colour coding and column descriptions +
+ +In short: + +- **Red rows (M)** — Mandatory. A record is not schema-valid without these fields. +- **Blue rows (R)** — Recommended. Strongly encouraged; omitting them reduces how findable and reusable your data is. +- **Green rows (O)** — Optional. Useful additional context, not required. +- **Grey italic rows** — Inherited from chemdcat-ap, the underlying chemistry data model CoreMeta4Cat is built on. Shown for reference only — they can't be added, changed, or removed through the inbox workflow described below. Open a GitHub issue instead if one of these needs correcting. + +A `class`-type row (also shown in grey, but bold rather than plain italic) means the field above it doesn't take a plain value — it expands into its own structured sub-record. Here is a real excerpt from the **Synthesis** sheet, showing Mandatory, Recommended, Optional, and Inherited rows together, and how the `solvent` field expands into the inherited `ChemicalEntity` class and its own sub-fields (`inchi`, `inchikey`, `smiles`, …): + +
+ Excerpt from the Synthesis sheet of the CoreMeta4Cat vocabulary workbook, showing all ten columns and the M/R/O/Inherited colour coding +
+ +### Proposing a change: the inbox workflow in detail + +The workbook is also the mechanism for proposing changes to the vocabulary — no coding required. This section goes into more detail than the [Contributing guide](contributing.md); read that page for the short version. + +1. **Download** the workbook using the button above. Don't create a new workbook from scratch — always start from the current generated file, since the automated check compares your edits against the live schema. +2. **Edit the `Synthesis`, `Characterization`, `Reaction`, or `Simulation` sheet directly.** + - To correct an existing field: change its `M / R / O`, `range`, `unit`, `uri`, or `description` cell. + - To add a new field: add a new row with a `label`, set `type` to `slot`, and set `domain` to the class it belongs to (leave `domain` empty for a top-level field). + - To add a new field that needs a brand-new class (e.g. a field whose `range` doesn't exist yet): add both the new `slot` row and the new `class` row in the same submission — they're validated together. + - Don't touch the grey inherited rows, don't rename sheets, and don't rename or remove column headers — the automated check matches on exact names. +3. **Place the edited file** at `inbox/coremeta4cat_vocabulary.xlsx` in a new branch and **open a pull request**. +4. **Wait for the automated check.** A GitHub Action reads your edited workbook, diffs it against the schema, and posts the results as a comment directly on your PR — usually within a couple of minutes. +5. **Address anything it flags**, then push again (the check re-runs automatically on every push). Once it passes cleanly, a maintainer reviews and merges — the schema, generated docs, and this workbook all update automatically. + +#### Typical messages from the automated check + +The check reports three kinds of things: ✅ changes it applied, ⚠️ warnings worth reviewing, and ❌ errors that block the merge. Here are the messages you're most likely to see, in the check's own wording: + +| Message | What it means | How to fix it | +|---|---|---| +| ❌ *Required sheet **Synthesis** is missing.* | A sheet was renamed, reordered, or deleted. | Re-download the template rather than reusing a modified copy; don't rename sheets. | +| ❌ *Missing required column(s): label, M / R / O.* | A column header in row 1 was edited, reordered, or deleted. | Re-download the template; leave the header row untouched. | +| ❌ *Invalid M/R/O value `'Mandatory'`. Only **M** (Mandatory), **R** (Recommended), or **O** (Optional) are accepted.* | The `M / R / O` cell contains something other than the single letter. | Use exactly `M`, `R`, or `O`. | +| ❌ *Unknown range `Concentraton`. This type is not a recognized primitive or schema class.* | The `range` cell references a type that doesn't exist (often a typo, or a new class you forgot to add as its own row). | Use an existing primitive (`string`, `float`, `integer`, `boolean`) or class name, or add the new class as its own row in the same submission. | +| ⚠️ *Range changed: `string` → `Mass`. This structural change may invalidate existing data files.* | You changed what type of value a field expects. | Often intentional and fine — the test suite checks it automatically, and a maintainer reviews the impact before merging. | +| ⚠️ *This edit changes `has_atmosphere`'s single, global definition — it is not scoped to `Synthesis` alone. It will also change `has_atmosphere` for: `CatalyticReaction`.* | The field you edited is reused by more than one class (shown in the `domain` column of the *other* sheets too), so your edit affects all of them, not just the one you meant to change. | If that's what you intended, no action needed. If you only meant to change it for one class, say so in the PR description — a maintainer can add a class-specific override instead of changing the shared definition. | +| ⚠️ *Present in the schema but **missing** from your workbook (expected label: *drying device*). It will be removed from `Impregnation`.* | A row that exists in the current schema isn't in your uploaded sheet — usually because a row was accidentally deleted or filtered out before saving. | If accidental, re-download the template and redo your edits without deleting rows. If you genuinely meant to remove the field, no action needed — a maintainer reviews deletions before merging. | + +!!! info "Nothing changed?" + If your edits don't actually differ from the current schema, the check simply reports *"✅ The workbook is fully aligned with the schema — no changes were needed."* and closes with nothing to merge. + --- ## Level 2 — Annotating your own spreadsheets -The most lightweight form of CoreMeta4Cat adoption is to take your **existing experimental spreadsheets** — the ones you already use to record synthesis batches, characterisation measurements, or reaction results — and annotate their column headers with the corresponding Voc4Cat terms. +The most lightweight form of CoreMeta4Cat adoption is to take your **existing experimental spreadsheets** — the ones you already use to record synthesis batches, characterisation measurements, or reaction results — and annotate their column headers with the corresponding CoreMeta4Cat terms. ### How the annotation works -Each column header in your sheet gets a Voc4Cat CURIE added alongside it, whether in a second header row, as a cell comment, or simply appended to the header text. There is no prescribed format — what matters is that the machine-readable term is present and unambiguous. +Each column header in your sheet gets a CURIE added alongside it, whether in a second header row, as a cell comment, or simply appended to the header text. There is no prescribed format — what matters is that the machine-readable term is present and unambiguous. The vocabulary reference workbook uses a two-line pattern in each column header as a model: @@ -80,7 +132,7 @@ Here are some representative examples drawn from the reference workbook: **Synthesis fields:** -| Label in reference workbook | Voc4Cat term | Meaning | +| Label in reference workbook | CURIE | Meaning | |---|---|---| | `institution` | `voc4cat:0007842` | Institution where the catalyst was prepared | | `catalyst` | `voc4cat:0007014` | Catalyst type | @@ -95,14 +147,13 @@ Here are some representative examples drawn from the reference workbook: **Reaction / catalytic test fields:** -| Label in reference workbook | Voc4Cat term | Meaning | +| Label in reference workbook | CURIE | Meaning | |---|---|---| | `Reaction type` | `voc4cat:0007010` | Type of catalytic reaction | | `Catalyst mass [g]` | `voc4cat:0007792` | Mass of catalyst loaded | | `Reactor` | `voc4cat:0007017` | Reactor type | | `operation mode` | `voc4cat:0000108` | Batch or flow operation | | `Reactor temperature` | `voc4cat:0007032` | Reactor temperature range | -| `reactant` | `voc4cat:0000101` | Reactant compound(s) | | `Solvent` | `voc4cat:0007246` | Reaction solvent | **Characterisation result fields:** @@ -121,13 +172,13 @@ Here are some representative examples drawn from the reference workbook: You do not need to annotate every column at once. Starting with the most essential fields — **catalyst type, support, metal loading, and reaction type** — already makes your spreadsheet far more comparable against data from other groups, because you are now using the same vocabulary terms. !!! info "What are CURIEs?" - A CURIE (Compact URI) like `voc4cat:0007014` is shorthand for a full web address: `https://w3id.org/nfdi4cat/voc4cat_0007014`. Every Voc4Cat term resolves to a human-readable definition at that address. This means a computer — or another researcher — can unambiguously identify what each field means, regardless of what language your column header is written in. That is the foundation of interoperability. + A CURIE (Compact URI) like `voc4cat:0007014` is shorthand for a full web address: `https://w3id.org/nfdi4cat/voc4cat_0007014`. Every CoreMeta4Cat term — whether it comes from Voc4Cat or another controlled vocabulary such as CHMO or QUDT — resolves to a human-readable definition at its CURIE's address. This means a computer — or another researcher — can unambiguously identify what each field means, regardless of what language your column header is written in. That is the foundation of interoperability. -### The CatCore minimal field set +### The CoreMeta4Cat minimal field set -The **CatCore** sheet in the reference workbook shows the smallest useful annotation set — fields that apply to every catalysis dataset regardless of data class. If you annotate nothing else, annotating these fields is already a meaningful step: +The **CoreMeta4Cat** sheet in the reference workbook shows the smallest useful annotation set — fields that apply to every catalysis dataset regardless of data class. If you annotate nothing else, annotating these fields is already a meaningful step: -| Field | Voc4Cat term | Notes | +| Field | CURIE | Notes | |---|---|---| | Catalyst type | `voc4cat:0007014` | Choose from: heterogeneous (`voc4cat:0007003`), homogeneous (`voc4cat:0007804`), hybrid (`voc4cat:0007805`), biocatalyst | | Support | `voc4cat:0007825` | e.g. Al₂O₃, SiO₂, TiO₂, carbon | @@ -149,7 +200,7 @@ Every research group's spreadsheets are different. Column order, naming conventi This may sound like more work, but in practice a converter for a synthesis sheet is typically 30–80 lines of Python. It is a one-time investment per sheet structure, and it produces a permanent, auditable record of exactly how your data maps onto the CoreMeta4Cat schema. If your sheet layout changes, you update the converter accordingly. -The Voc4Cat annotations you added in Level 2 do most of the work: they are the mapping key that tells the converter which column corresponds to which CoreMeta4Cat field. +The CURIE annotations you added in Level 2 do most of the work: they are the mapping key that tells the converter which column corresponds to which CoreMeta4Cat field. ### What a minimal converter looks like @@ -159,7 +210,7 @@ import openpyxl, json wb = openpyxl.load_workbook("my_synthesis_data.xlsx") ws = wb["Synthesis"] -# Read column headers — these carry the Voc4Cat annotations +# Read column headers — these carry the CURIE annotations # so you know exactly which column maps to which CoreMeta4Cat field headers = [cell.value for cell in ws[1]] @@ -202,7 +253,7 @@ with open("synthesis_records.json", "w") as f: json.dump(records, f, indent=2, ensure_ascii=False) ``` -The column names passed to `data.get(...)` are the same human-readable labels you already have in your sheet header. The Voc4Cat CURIEs in the comments document the semantic meaning of each mapping for anyone reading the script later. +The column names passed to `data.get(...)` are the same human-readable labels you already have in your sheet header. The CURIEs in the comments document the semantic meaning of each mapping for anyone reading the script later. ### The resulting JSON record @@ -263,8 +314,8 @@ Validation reports which mandatory fields are missing, which values fall outside | Level | What you need to do | What you gain | |---|---|---| -| **1 — Vocabulary reference** | Browse the reference workbook | Understanding of the field hierarchy and available Voc4Cat terms | -| **2 — Annotate your sheets** | Add Voc4Cat CURIEs to column headers in your existing sheets | Vocabulary-consistent, comparable data — no programming required | +| **1 — Vocabulary reference** | Browse the reference workbook | Understanding of the field hierarchy and available CoreMeta4Cat terms | +| **2 — Annotate your sheets** | Add CURIEs to column headers in your existing sheets | Vocabulary-consistent, comparable data — no programming required | | **3 — Write a converter** | One small Python script per sheet structure | Fully machine-readable JSON records, ready for repository deposit | | **4 — Validate** | Run `linkml-validate` | Schema compliance, SHACL shapes, RDF export, semantic querying | diff --git a/docs/how-to-extend.md b/docs/how-to-extend.md index c43ee626b..b75e711c3 100644 --- a/docs/how-to-extend.md +++ b/docs/how-to-extend.md @@ -30,19 +30,19 @@ Each extension type has a designated parent class (see the table below). Always | What you are adding | Parent class | File | |---|---|---| -| New preparation method | `PreparationMethod` | `catcore_synthesis_ap.yaml` | -| New characterisation technique | `CharacterizationTechnique` | `catcore_characterization_ap.yaml` | -| New reactor type | `ReactorDesignType` | `catcore_reaction_ap.yaml` | -| New simulation method | `SimulationMethod` | `catcore_simulation_ap.yaml` | -| New calculated property | `CalculatedProperty` | `catcore_simulation_ap.yaml` | +| New preparation method | `PreparationMethod` | `coremeta4cat_synthesis_ap.yaml` | +| New characterisation technique | `CharacterizationTechnique` | `coremeta4cat_characterization_ap.yaml` | +| New reactor type | `ChemicalReactor` (abstract) | `coremeta4cat_reaction_ap.yaml` | +| New simulation method | `SimulationMethod` | `coremeta4cat_simulation_ap.yaml` | +| New calculated property | `CalculatedProperty` | `coremeta4cat_simulation_ap.yaml` | | New mixin (slot group) | *(no parent — mixin: true)* | Appropriate subprofile | -| New shared slot | *(no class — top-level slot)* | `catcore_common.yaml` | +| New shared slot | *(no class — top-level slot)* | `coremeta4cat_common.yaml` | **Rule 3 — Register an ontology term.** -Every new class should have a `class_uri:` pointing to a term in an established ontology (Voc4Cat, CHMO, OBI, NCIT, …). If no suitable term exists yet, use a provisional catcore-prefixed URI (`catcore:MyNewClass`) and open a Voc4Cat issue to request a proper term. +Every new class should have a `class_uri:` pointing to a term in an established ontology (Voc4Cat, CHMO, OBI, NCIT, …). If no suitable term exists yet, use a provisional coremeta4cat-prefixed URI (`coremeta4cat:MyNewClass`) and open a Voc4Cat issue to request a proper term. **Rule 4 — Declare slots in the right file.** -Slots used by exactly one class go in that class's subprofile file. Slots shared by two or more classes go in `catcore_common.yaml`. +Slots used by exactly one class go in that class's subprofile file. Slots shared by two or more classes go in `coremeta4cat_common.yaml`. **Rule 5 — Apply existing mixins before adding new slots.** If your new class needs drying, calcination, precipitation, or thermal process parameters, apply the appropriate mixin rather than redeclaring those slots. Only add method-specific slots beyond what the mixin provides. @@ -54,7 +54,7 @@ Every slot in a new class should have either `required: true` (Mandatory), `reco ## Adding a preparation method -New catalyst synthesis routes are added to `catcore_synthesis_ap.yaml` as `PreparationMethod` subclasses. +New catalyst synthesis routes are added to `coremeta4cat_synthesis_ap.yaml` as `PreparationMethod` subclasses. ### Step-by-step @@ -65,7 +65,7 @@ Before declaring any slots, check whether the method includes a drying step, cal ```yaml MyNewMethod: is_a: PreparationMethod - class_uri: voc4cat:XXXXXXX # register a real term, or use catcore: prefix temporarily + class_uri: VOC4CAT:XXXXXXX # register a real term, or use coremeta4cat: prefix temporarily mixins: - DryingMixin # if the method has a drying step - CalcinationMixin # if the method has a calcination step @@ -93,7 +93,7 @@ slots: my_specific_parameter_a: description: What this parameter means and its typical range. range: float - slot_uri: catcore:my_specific_parameter_a # or a Voc4Cat / ontology URI + slot_uri: coremeta4cat:my_specific_parameter_a # or a Voc4Cat / ontology URI multivalued: true unit: ucum_code: Cel # use UCUM codes — e.g. Cel, h, mL/min, bar, g @@ -101,7 +101,7 @@ slots: my_specific_parameter_b: description: What this parameter means. range: string - slot_uri: catcore:my_specific_parameter_b + slot_uri: coremeta4cat:my_specific_parameter_b multivalued: true ``` @@ -110,7 +110,7 @@ slots: ```yaml PhotochemicalSynthesis: is_a: PreparationMethod - class_uri: catcore:PhotochemicalSynthesis # replace with Voc4Cat term when available + class_uri: coremeta4cat:PhotochemicalSynthesis # replace with Voc4Cat term when available mixins: - DryingMixin description: |- @@ -127,13 +127,13 @@ slots: light_source: description: Type of light source used (e.g. Xe lamp, UV-LED, solar simulator). range: string - slot_uri: catcore:light_source + slot_uri: coremeta4cat:light_source multivalued: true irradiation_wavelength: description: Dominant wavelength of the irradiation source. range: float - slot_uri: catcore:irradiation_wavelength + slot_uri: coremeta4cat:irradiation_wavelength multivalued: true unit: ucum_code: nm @@ -141,7 +141,7 @@ slots: irradiation_duration: description: Total duration of light irradiation. range: float - slot_uri: catcore:irradiation_duration + slot_uri: coremeta4cat:irradiation_duration multivalued: true unit: ucum_code: h @@ -149,7 +149,7 @@ slots: light_intensity: description: Irradiance at the sample surface. range: float - slot_uri: catcore:light_intensity + slot_uri: coremeta4cat:light_intensity multivalued: true unit: ucum_code: mW/cm2 @@ -159,7 +159,7 @@ slots: ## Adding a characterisation technique -New analytical techniques are added to `catcore_characterization_ap.yaml` as `CharacterizationTechnique` subclasses. +New analytical techniques are added to `coremeta4cat_characterization_ap.yaml` as `CharacterizationTechnique` subclasses. ### Step-by-step @@ -193,7 +193,7 @@ MyNewTechnique: **3. Declare technique-specific slots.** -Use the same pattern as for preparation method slots (see above). Place them in the `slots:` section of `catcore_characterization_ap.yaml`. +Use the same pattern as for preparation method slots (see above). Place them in the `slots:` section of `coremeta4cat_characterization_ap.yaml`. ### Minimal complete example — NeutronDiffraction @@ -214,7 +214,7 @@ slots: neutron_wavelength: description: Wavelength of the neutron beam. range: float - slot_uri: catcore:neutron_wavelength + slot_uri: coremeta4cat:neutron_wavelength multivalued: true unit: ucum_code: Ao # Angstrom @@ -222,13 +222,13 @@ slots: moderator_type: description: Type of neutron moderator (e.g. cold, thermal, hot source). range: string - slot_uri: catcore:moderator_type + slot_uri: coremeta4cat:moderator_type multivalued: true detector_coverage: description: Angular range covered by the detector bank. range: float - slot_uri: catcore:detector_coverage + slot_uri: coremeta4cat:detector_coverage multivalued: true unit: ucum_code: deg @@ -238,7 +238,7 @@ slots: ## Adding a reactor type -New reactor geometries or operating modes are added to `catcore_reaction_ap.yaml` as `ReactorDesignType` subclasses. +New reactor geometries or operating modes are added to `coremeta4cat_reaction_ap.yaml` as `ChemicalReactor` subclasses. `ChemicalReactor` is itself an abstract specialization of chemdcat-ap's generic `Reactor` class (see [Pattern 5](design-patterns.md#pattern-5-specializing-chemdcat-ap-inheritance) in Design Patterns) -- new reactor types inherit that chain, they don't need to redeclare anything from it. ### Step-by-step @@ -246,8 +246,8 @@ New reactor types are simpler than new preparation methods — there are current ```yaml MyNewReactor: - is_a: ReactorDesignType - class_uri: voc4cat:XXXXXXX + is_a: ChemicalReactor + class_uri: VOC4CAT:XXXXXXX description: |- Brief description of the reactor geometry and typical operating conditions. slots: @@ -260,8 +260,8 @@ If the reactor shares parameters with an existing type (e.g. both are tubular fl ```yaml MonolithReactor: - is_a: ReactorDesignType - class_uri: catcore:MonolithReactor # replace with Voc4Cat term when available + is_a: ChemicalReactor + class_uri: coremeta4cat:MonolithReactor # replace with Voc4Cat term when available description: |- Monolith reactor — a reactor containing a structured monolithic substrate (ceramic or metallic) with parallel channels coated with catalyst. @@ -275,7 +275,7 @@ slots: channel_density: description: Number of channels per unit cross-sectional area of the monolith. range: float - slot_uri: catcore:channel_density + slot_uri: coremeta4cat:channel_density multivalued: true unit: ucum_code: 1/cm2 @@ -283,7 +283,7 @@ slots: washcoat_loading: description: Mass of washcoat (catalyst layer) per unit volume of monolith. range: float - slot_uri: catcore:washcoat_loading + slot_uri: coremeta4cat:washcoat_loading multivalued: true unit: ucum_code: g/L @@ -291,7 +291,7 @@ slots: monolith_material: description: Material of the monolith substrate (e.g. cordierite, FeCrAlloy). range: string - slot_uri: catcore:monolith_material + slot_uri: coremeta4cat:monolith_material multivalued: true ``` @@ -299,7 +299,7 @@ slots: ## Adding a simulation method -New computational approaches are added to `catcore_simulation_ap.yaml` as `SimulationMethod` subclasses. +New computational approaches are added to `coremeta4cat_simulation_ap.yaml` as `SimulationMethod` subclasses. ### Step-by-step @@ -312,7 +312,7 @@ The simulation subprofile provides `DFTSettingsMixin` (exchange-correlation func ```yaml MyNewSimulationMethod: is_a: SimulationMethod - class_uri: NCIT:XXXXXXX # or catcore: prefix temporarily + class_uri: NCIT:XXXXXXX # or coremeta4cat: prefix temporarily mixins: - DFTSettingsMixin # if DFT-based description: |- @@ -326,7 +326,7 @@ MyNewSimulationMethod: ```yaml KineticMonteCarlo: is_a: SimulationMethod - class_uri: catcore:KineticMonteCarlo + class_uri: coremeta4cat:KineticMonteCarlo description: |- Kinetic Monte Carlo simulation of surface reaction kinetics, using a reaction network of elementary steps with rate constants. @@ -340,13 +340,13 @@ slots: reaction_network_size: description: Number of elementary reaction steps in the KMC reaction network. range: integer - slot_uri: catcore:reaction_network_size + slot_uri: coremeta4cat:reaction_network_size multivalued: true simulation_time_kmc: description: Total simulated physical time of the KMC trajectory. range: float - slot_uri: catcore:simulation_time_kmc + slot_uri: coremeta4cat:simulation_time_kmc multivalued: true unit: ucum_code: s @@ -354,7 +354,7 @@ slots: surface_coverage_tracking: description: Species for which surface coverage is tracked as a function of time. range: string - slot_uri: catcore:surface_coverage_tracking + slot_uri: coremeta4cat:surface_coverage_tracking multivalued: true ``` @@ -362,12 +362,12 @@ slots: ## Adding a calculated property -New computed outputs are added to `catcore_simulation_ap.yaml` as `CalculatedProperty` subclasses. +New computed outputs are added to `coremeta4cat_simulation_ap.yaml` as `CalculatedProperty` subclasses. ```yaml MyNewProperty: is_a: CalculatedProperty - class_uri: catcore:MyNewProperty + class_uri: coremeta4cat:MyNewProperty description: |- What physical or chemical quantity is computed and what it tells us about the catalyst. slots: @@ -378,22 +378,22 @@ MyNewProperty: ## Adding a shared slot -If a slot is needed by **two or more subprofiles**, declare it in `catcore_common.yaml` rather than in any individual subprofile. This keeps the schema DRY and avoids slot name collisions. +If a slot is needed by **two or more subprofiles**, declare it in `coremeta4cat_common.yaml` rather than in any individual subprofile. This keeps the schema DRY and avoids slot name collisions. -**Checklist before adding a slot to catcore_common:** +**Checklist before adding a slot to coremeta4cat_common:** - [ ] The slot is genuinely needed in at least two different subprofile modules -- [ ] No existing slot in `catcore_common` covers the same concept -- [ ] The slot has a `slot_uri` pointing to an established ontology term (or a provisional catcore URI) +- [ ] No existing slot in `coremeta4cat_common` covers the same concept +- [ ] The slot has a `slot_uri` pointing to an established ontology term (or a provisional coremeta4cat URI) - [ ] A UCUM unit code is provided for all numeric slots ```yaml -# In catcore_common.yaml, under the slots: section: +# In coremeta4cat_common.yaml, under the slots: section: my_shared_slot: description: What this parameter means, with any relevant units or value constraints. range: float - slot_uri: catcore:my_shared_slot # replace with ontology URI if available + slot_uri: coremeta4cat:my_shared_slot # replace with ontology URI if available multivalued: true unit: ucum_code: mL/min @@ -403,7 +403,7 @@ my_shared_slot: ## Adding a mixin class -If a set of slots is shared across three or more classes in the same subprofile, consider factoring them into a new mixin. Mixins shared across two subprofiles should go in `catcore_common.yaml`. +If a set of slots is shared across three or more classes in the same subprofile, consider factoring them into a new mixin. Mixins shared across two subprofiles should go in `coremeta4cat_common.yaml`. ```yaml MyNewMixin: @@ -439,10 +439,10 @@ SomeConcreteClass: CoreMeta4Cat sits at the top of a layered import chain: ``` -catcore.yaml → catcore_common.yaml → chem_dcat_ap → … → dcat_ap_plus +coremeta4cat.yaml → coremeta4cat_common.yaml → chem_dcat_ap → … → dcat_ap_plus ``` -If you need to introduce a new intermediate chemistry layer (e.g. a `polymer_catalysis_ap` that adds polymer-specific base classes used across multiple pillars), add it between `catcore_common` and the first pillar that needs it. Import it in `catcore_common.yaml` via the `imports:` key, and document the new layer in the import hierarchy diagram in `catcore.yaml`. +If you need to introduce a new intermediate chemistry layer (e.g. a `polymer_catalysis_ap` that adds polymer-specific base classes used across multiple pillars), add it between `coremeta4cat_common` and the first pillar that needs it. Import it in `coremeta4cat_common.yaml` via the `imports:` key, and document the new layer in the import hierarchy diagram in `coremeta4cat.yaml`. Do not import new intermediate layers directly in individual pillar files — this would create hidden import order dependencies and make the schema harder to reason about. @@ -453,10 +453,10 @@ Do not import new intermediate layers directly in individual pillar files — th Before submitting a pull request with a new extension: - [ ] New class uses `is_a:` with the correct parent (see [General rules](#general-rules)) -- [ ] `class_uri:` is set (Voc4Cat / ontology term, or `catcore:` placeholder with issue link) +- [ ] `class_uri:` is set (Voc4Cat / ontology term, or `coremeta4cat:` placeholder with issue link) - [ ] Existing mixins are applied before adding new slots - [ ] Slots exclusive to this class are declared in the correct subprofile file -- [ ] Slots shared across subprofiles are declared in `catcore_common.yaml` +- [ ] Slots shared across subprofiles are declared in `coremeta4cat_common.yaml` - [ ] All slots have `slot_uri:`, `range:`, `multivalued: true` - [ ] Numeric slots have `unit: { ucum_code: ... }` - [ ] Obligation levels are set (`required:` or `recommended:`) on all slots diff --git a/docs/images/workbook-legend.png b/docs/images/workbook-legend.png new file mode 100644 index 000000000..21fb0aa54 Binary files /dev/null and b/docs/images/workbook-legend.png differ diff --git a/docs/images/workbook-sample.png b/docs/images/workbook-sample.png new file mode 100644 index 000000000..3c7ab06aa Binary files /dev/null and b/docs/images/workbook-sample.png differ diff --git a/docs/overview.md b/docs/overview.md index 26e642ddb..5b23bb0a7 100644 --- a/docs/overview.md +++ b/docs/overview.md @@ -51,12 +51,12 @@ was_generated_by: - id: ex:reaction-001 type: Reaction catalyst_quantity: 100.0 # mg - reactant: + used_reactant: - "1 vol% CO in N2" - "2 vol% O2 in N2" reactor_temperature_range: "200–400 °C" experiment_pressure: 1.0 # bar - carried_out_by: + used_reactor: id: ex:reactor-001 type: FixedBedReactor @@ -124,7 +124,7 @@ The **Characterization** pillar covers twenty-eight analytical techniques curren The **Reaction** pillar represents the catalytic process being studied. It is modelled as a DCAT-AP-PLUS `EvaluatedActivity` — the process the dataset is *about*, not the process that *generates* the data. This distinction matters: for operando experiments (e.g. in-situ XRD during a reaction), the dataset carries both `was_generated_by: Characterization` and `is_about_activity: Reaction`. -The reactor is linked via `carried_out_by` as one of eight `ReactorDesignType` subclasses: +The reactor is linked via `used_reactor` (`is_a: carried_out_by`) as one of eight `ChemicalReactor` subclasses:
diff --git a/docs/reaction.md b/docs/reaction.md index af8695cab..7be39138a 100644 --- a/docs/reaction.md +++ b/docs/reaction.md @@ -7,8 +7,6 @@ The Reaction data class defines metadata required to document catalytic testing Core fields include reactor design type, operational parameters, and product identification and quantification methods. The class also specifies metadata required to report and evaluate catalyst performance metrics, enabling structured comparison across experimental studies. -**CURIE:** [`SIO:010345`](SIO:010345) -