chem-dcat-ap/tests/data/valid/Kinetics-UVvis-450nm-AnalysisDataset-001.yaml at 807d640cad180af698017c18576402d869da1f93 · nfdi-de/chem-dcat-ap · GitHub

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---
id: handle:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3
other_identifier:
  - notation: https://pid4cat.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3
title:
  - "Kinetic UV-vis analysis at 450 nm of CRS-50440"
description:
  - "Dataset for time-resolved UV-visible spectroscopy (UV-vis) kinetics measurement at 450 nm wavelength"
theme:
  - preferred_label:
      - "Science and technology"
is_about_entity:
  - id: handle:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2
    title: "CRS-50440"
    description: "The analysed chemical substance sample CRS-50440."
    rdf_type:
      id: CHEBI:59999
      title: "chemical substance"
    has_part:
      - id: handle:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2#EvaluatedCompound
        description: "compound assigned to handle:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2"
        other_identifier:
          - notation: https://pubchem.ncbi.nlm.nih.gov/compound/26248854
        rdf_type:
          id: CHEBI:23367
          title: molecular entity
        has_qualitative_attribute:
          - rdf_type:
              id: CHEMINF:000059
              title: "InChiKey"
            value: KVOIVNBYNQXCNY-BOCHJOTCSA-N
            title: "assigned InChiKey"
          - rdf_type:
              id: CHEMINF:000113
              title: "InChi"
            value: "InChI=1S/C11H12N2S/c1-12-7-10-8-14-11(13-10)9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3"
            title: "assigned InChi"
          - rdf_type:
              id: CHEMINF:000018
              title: "SMILES descriptor"
            value: "CNCc1csc(n1)c1ccccc1"
            title: "assigned SMILES"
          - rdf_type:
              id: CHEMINF:000042
              title: "molecular formula"
            value: "C11H12N2S"
            title: "assigned molecular formula"
          - rdf_type:
              id: CHEMINF:000107
              title: "IUPAC name"
            value: "N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine"
            description: Chemotion IUPAC name
          - rdf_type:
              id: CHEMINF:000107
              title: "IUPAC name"
            value: "Methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amine"
            description: PubChem IUPAC name
        has_quantitative_attribute:
          - has_quantity_type: http://qudt.org/vocab/quantitykind/MolarMass
            unit: https://qudt.org/vocab/unit/GM-PER-MOL
            value: 204.072119
            description: "Molar mass as specified in the Chemotion repository."
          - has_quantity_type: http://qudt.org/vocab/quantitykind/MolarMass
            unit: https://qudt.org/vocab/unit/GM-PER-MOL
            value: 204.29
            description: "Molar mass as specified in PubChem"
was_generated_by:
  - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvisKineticAnalysis
    title:
      - "UV-vis kinetic analysis at 450 nm"
    description:
      - "Analysis of the time-resolved UV-visible trace at 450 nm wavelength."
    rdf_type:
      id: CHMO:0000596
      title: "UV-visible spectroscopy"
    evaluated_entity:
      - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm
        title: "UV-vis kinetic trace at 450 nm"
        description: "Time-resolved UV-vis measurements recorded during the kinetics experiment."
        rdf_type:
          id: CHMO:0000596
          title: "UV-visible spectroscopy"
        has_qualitative_attribute:
          - rdf_type:
              id: CHMO:0000597
              title: "measurement wavelength"
            value: "450"
            title: "Wavelength of measurement"
        has_quantitative_attribute:
          - rdf_type:
              id: CHMO:0000599
              title: "sample temperature information"
            title: "sample temperature setting"
            has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature
            unit: https://qudt.org/vocab/unit/K
            value: 293.15
          - rdf_type:
              id: CHMO:0000600
              title: "instrument resolution"
            value: 1.0
            has_quantity_type: http://qudt.org/vocab/quantitykind/Wavelength
            unit: https://qudt.org/vocab/unit/NM
            title: "Instrument resolution at 450 nm"
        has_part:
          - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm_t0s
            title: "0 s measurement"
            part_of:
              - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm
                title: "UV-vis kinetic trace at 450 nm"
            has_quantitative_attribute:
              - rdf_type:
                  id: CHMO:0000602
                  title: "measurement time"
                title: "Measurement time"
                has_quantity_type: http://qudt.org/vocab/quantitykind/Time
                unit: https://qudt.org/vocab/unit/SEC
                value: 0
              - rdf_type:
                  id: CHMO:0000598
                  title: "absorbance value"
                value: 0.85
                has_quantity_type: http://qudt.org/vocab/quantitykind/DimensionlessRatio
                unit: https://qudt.org/vocab/unit/ABS
                title: "Absorbance at 450 nm"
          - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm_t60s
            title: "60 s measurement"
            part_of:
              - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm
                title: "UV-vis kinetic trace at 450 nm"
            has_quantitative_attribute:
              - rdf_type:
                  id: CHMO:0000602
                  title: "measurement time"
                title: "Measurement time"
                has_quantity_type: http://qudt.org/vocab/quantitykind/Time
                unit: https://qudt.org/vocab/unit/SEC
                value: 60
              - rdf_type:
                  id: CHMO:0000598
                  title: "absorbance value"
                value: 0.78
                has_quantity_type: http://qudt.org/vocab/quantitykind/DimensionlessRatio
                unit: https://qudt.org/vocab/unit/ABS
                title: "Absorbance at 450 nm"
          - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm_t120s
            title: "120 s measurement"
            part_of:
              - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm
                title: "UV-vis kinetic trace at 450 nm"
            has_quantitative_attribute:
              - rdf_type:
                  id: CHMO:0000602
                  title: "measurement time"
                title: "Measurement time"
                has_quantity_type: http://qudt.org/vocab/quantitykind/Time
                unit: https://qudt.org/vocab/unit/SEC
                value: 120
              - rdf_type:
                  id: CHMO:0000598
                  title: "absorbance value"
                value: 0.70
                has_quantity_type: http://qudt.org/vocab/quantitykind/DimensionlessRatio
                unit: https://qudt.org/vocab/unit/ABS
                title: "Absorbance at 450 nm"
          - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm_t180s
            title: "180 s measurement"
            part_of:
              - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm
                title: "UV-vis kinetic trace at 450 nm"
            has_quantitative_attribute:
              - rdf_type:
                  id: CHMO:0000602
                  title: "measurement time"
                title: "Measurement time"
                has_quantity_type: http://qudt.org/vocab/quantitykind/Time
                unit: https://qudt.org/vocab/unit/SEC
                value: 180
              - rdf_type:
                  id: CHMO:0000598
                  title: "absorbance value"
                value: 0.63
                has_quantity_type: http://qudt.org/vocab/quantitykind/DimensionlessRatio
                unit: https://qudt.org/vocab/unit/ABS
                title: "Absorbance at 450 nm"
        was_generated_by:
          - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticMeasurement_450nm
            title:
              - "UV-vis kinetic measurement at 450 nm"
            description:
              - "Time-resolved UV-vis acquisition from 0 to 180 seconds."
            rdf_type:
              id: CHMO:0000596
              title: "UV-visible spectroscopy"
            evaluated_entity:
              - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2
                title: "CRS-50440"
            carried_out_by:
              - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_Spectrometer
                rdf_type:
                  id: OBI:0000566
                  title: "UV-vis instrument"
                title: "UV-Vis Spectrophotometer Model XYZ"
                description: 'The UV-Vis spectrophotometer used for the kinetics measurement at 450 nm.'
              - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_SampleCell
                description: "Sample cell used for the kinetics measurement"
                has_part:
                  - id: https://pubchem.ncbi.nlm.nih.gov/compound/12345
                    rdf_type:
                      id: CHEBI:12345
                      title: "cuvette"
                    title: "1 cm cuvette"
              - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_Wavelength
                title: "measurement wavelength"
                part_of:
                  - title: "450 nm"
                    description: "The wavelength of measurement"
                    id: https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_Wavelength_450nm
                    rdf_type:
                      id: CHMO:0000601
                      title: "wavelength"