CatalysisDataset-32x1-99x6.json

{
  "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": "https://qudt.org/vocab/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": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured Pd loading (icp_results.txt)"
            },
            {
              "value": 0.8,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured P loading (icp_results.txt)"
            },
            {
              "value": 118.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea",
              "unit": "https://qudt.org/vocab/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": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured Pd loading (icp_results.txt)"
            },
            {
              "value": 2.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured P loading (icp_results.txt)"
            },
            {
              "value": 116.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea",
              "unit": "https://qudt.org/vocab/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": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured Pd loading (icp_results.txt)"
            },
            {
              "value": 2.5,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured P loading (icp_results.txt)"
            },
            {
              "value": 105.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea",
              "unit": "https://qudt.org/vocab/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": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured Pd loading (icp_results.txt)"
            },
            {
              "value": 3.7,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured P loading (icp_results.txt)"
            },
            {
              "value": 112.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea",
              "unit": "https://qudt.org/vocab/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": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured Pd loading (icp_results.txt)"
            },
            {
              "value": 4.6,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured P loading (icp_results.txt)"
            },
            {
              "value": 108.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea",
              "unit": "https://qudt.org/vocab/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": "https://qudt.org/vocab/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": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured Pd loading (icp_results.txt)"
            },
            {
              "value": 1.1,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured P loading (icp_results.txt)"
            },
            {
              "value": 118.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea",
              "unit": "https://qudt.org/vocab/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": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured Pd loading (icp_results.txt)"
            },
            {
              "value": 2.6,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured P loading (icp_results.txt)"
            },
            {
              "value": 98.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea",
              "unit": "https://qudt.org/vocab/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": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured Pd loading (icp_results.txt)"
            },
            {
              "value": 4.8,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured P loading (icp_results.txt)"
            },
            {
              "value": 72.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea",
              "unit": "https://qudt.org/vocab/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": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured Pd loading (icp_results.txt)"
            },
            {
              "value": 0.8,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured P loading (icp_results.txt)"
            },
            {
              "value": 118.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea",
              "unit": "https://qudt.org/vocab/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": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured Pd loading (icp_results.txt)"
            },
            {
              "value": 2.5,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured P loading (icp_results.txt)"
            },
            {
              "value": 105.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea",
              "unit": "https://qudt.org/vocab/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": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured Pd loading (icp_results.txt)"
            },
            {
              "value": 4.6,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured P loading (icp_results.txt)"
            },
            {
              "value": 108.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea",
              "unit": "https://qudt.org/vocab/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": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured Pd loading (icp_results.txt)"
            },
            {
              "value": 1.1,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured P loading (icp_results.txt)"
            },
            {
              "value": 118.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea",
              "unit": "https://qudt.org/vocab/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": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured Pd loading (icp_results.txt)"
            },
            {
              "value": 2.6,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured P loading (icp_results.txt)"
            },
            {
              "value": 98.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea",
              "unit": "https://qudt.org/vocab/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": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured Pd loading (icp_results.txt)"
            },
            {
              "value": 4.8,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/MassFraction",
              "unit": "https://qudt.org/vocab/unit/PERCENT",
              "description": "ICP-AES measured P loading (icp_results.txt)"
            },
            {
              "value": 72.0,
              "has_quantity_type": "http://qudt.org/vocab/quantitykind/SpecificArea",
              "unit": "https://qudt.org/vocab/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)."
    }
  ]
}