@prefix adms: <http://www.w3.org/ns/adms#> .
@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix cheminf: <http://semanticscience.org/resource/CHEMINF_> .
@prefix chmo: <http://purl.obolibrary.org/obo/CHMO_> .
@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dct: <http://purl.org/dc/terms/> .
@prefix foaf: <http://xmlns.com/foaf/0.1/> .
@prefix ns1: <http://qudt.org/schema/qudt/> .
@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix sio: <http://semanticscience.org/resource/SIO_> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

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    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/" ;
            dct:title "ChemDCAT-AP" ] ;
    dct:creator [ a foaf:Agent ;
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                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
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                    skos:prefLabel "person" ] ;
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        [ a foaf:Agent ;
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                    skos:prefLabel "person" ] ;
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        [ a foaf:Agent ;
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                    skos:prefLabel "person" ] ;
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                    dct:description "A human being." ;
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        [ a foaf:Agent ;
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                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Ricardo M. Borges" ] ;
    dct:description "This dataset contains NMR spectra obtained for the sample -pyruvate-3-13C- labeled comp 1</br>date: 2017-10-25T12:07:42.000Z</br>isFt: false</br>name: pyruvate-3-13C- labeled comp 1/0</br>phc0: 393.1631</br>phc1: -214.3997</br>type: NMR FID</br>DECIM: 576</br>aqMod: 3</br>isFid: true</br>tdOff: -44</br>title: Parameter file, TopSpin 4.0.2</br>DSPFVS: -1</br>nucleus: 13C</br>reverse: false</br>solvent: MeOD</br>dimension: 1</br>increment: 0.00001440000000000003</br>isComplex: true</br>probeName: 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0071</br>experiment: 1d</br>groupDelay: 67.9837341308594</br>temperature: 300.001</br>spectrumSize: 32768</br>baseFrequency: 150.927954</br>digitalFilter: 67.9837341308594</br>fieldStrength: 14.094356050004377</br>numberOfScans: 30720</br>pulseSequence: zgpg30</br>spectralWidth: 230.034177533868</br>numberOfPoints: 12</br>relaxationTime: 0.5</br>acquisitionTime: 0.00015840000000000033</br>frequencyOffset: 15799.638999993704</br>originFrequency: 150.943753639</br>pulseStrength90: 22727.272727272728</br>experimentNumber: 0</br>acquisitionScheme: 0</br>linearPredictionBin: 8192</br>lpNumberOfCoefficients: 4096</br>windowMultiplicationMode: 1</br>date: 2017-10-25T12:07:42.000Z</br>isFt: true</br>name: pyruvate-3-13C- labeled comp 1/0</br>phc0: 393.1631</br>phc1: -214.3997</br>type: NMR Spectrum</br>DECIM: 576</br>aqMod: 3</br>isFid: false</br>tdOff: -44</br>title: Parameter file, TopSpin 4.0.2</br>DSPFVS: -1</br>nucleus: 13C</br>reverse: false</br>solvent: MeOD</br>dimension: 1</br>increment: 20.91219795762436</br>isComplex: true</br>probeName: 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0071</br>experiment: 1d</br>groupDelay: 67.9837341308594</br>temperature: 300.001</br>spectrumSize: 32768</br>baseFrequency: 150.927954</br>fieldStrength: 14.094356050004377</br>numberOfScans: 30720</br>pulseSequence: zgpg30</br>spectralWidth: 230.034177533868</br>numberOfPoints: 12</br>relaxationTime: 0.5</br>acquisitionTime: 0.00015840000000000033</br>frequencyOffset: 15799.638999993704</br>originFrequency: 150.943753639</br>pulseStrength90: 22727.272727272728</br>experimentNumber: 0</br>acquisitionScheme: 0</br>linearPredictionBin: 8192</br>lpNumberOfCoefficients: 4096</br>windowMultiplicationMode: 1</br>date: 2017-10-21T17:41:23.000Z</br>isFt: false</br>name: pyruvate-3-13C- labeled comp 1/0</br>phc0: 80.02444</br>phc1: -35.72358</br>type: NMR FID</br>DECIM: 1664</br>aqMod: 3</br>isFid: true</br>tdOff: 0</br>title: Parameter file, TOPSPIN		Version 3.2</br>DSPFVS: 20</br>nucleus: 1H</br>reverse: false</br>solvent: MeOD</br>dimension: 1</br>increment: 0.0000415999999999998</br>isComplex: true</br>probeName: 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0071</br>experiment: 1d</br>groupDelay: 67.9841613769531</br>temperature: 300.001</br>spectrumSize: 65536</br>baseFrequency: 600.23</br>digitalFilter: 67.9841613769531</br>fieldStrength: 14.097359000453913</br>numberOfScans: 1</br>pulseSequence: zg</br>spectralWidth: 20.0243330927582</br>numberOfPoints: 7</br>relaxationTime: 1</br>acquisitionTime: 0.0002495999999999988</br>frequencyOffset: 1264.3100000104823</br>originFrequency: 600.23126431</br>pulseStrength90: 34482.75862068965</br>experimentNumber: 0</br>acquisitionScheme: 0</br>linearPredictionBin: 65536</br>lpNumberOfCoefficients: 512</br>windowMultiplicationMode: 1</br>date: 2017-10-21T17:41:23.000Z</br>isFt: true</br>name: pyruvate-3-13C- labeled comp 1/0</br>phc0: 80.02444</br>phc1: -35.72358</br>type: NMR Spectrum</br>DECIM: 1664</br>aqMod: 3</br>isFid: false</br>tdOff: 0</br>title: Parameter file, TOPSPIN		Version 3.2</br>DSPFVS: 20</br>nucleus: 1H</br>reverse: false</br>solvent: MeOD</br>dimension: 1</br>increment: 3.3373888487930334</br>isComplex: true</br>probeName: 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0071</br>experiment: 1d</br>groupDelay: 67.9841613769531</br>temperature: 300.001</br>spectrumSize: 65536</br>baseFrequency: 600.23</br>fieldStrength: 14.097359000453913</br>numberOfScans: 1</br>pulseSequence: zg</br>spectralWidth: 20.0243330927582</br>numberOfPoints: 7</br>relaxationTime: 1</br>acquisitionTime: 0.0002495999999999988</br>frequencyOffset: 1264.3100000104823</br>originFrequency: 600.23126431</br>pulseStrength90: 34482.75862068965</br>experimentNumber: 0</br>acquisitionScheme: 0</br>linearPredictionBin: 65536</br>lpNumberOfCoefficients: 512</br>windowMultiplicationMode: 1</br>" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p20.s96.d545" ;
    dct:issued "2024-04-22"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2026-01-03"^^xsd:date ;
    dct:publisher [ a foaf:Agent ;
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            foaf:name "nmrXiv" ] ;
    dct:subject <https://doi.org/10.57992/nmrxiv.p20.s96.d545#sample> ;
    dct:title "pyruvate-3-13C- labeled comp 1[13C]" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.57992/nmrxiv.p20.s96.d545" ],
        [ a adms:Identifier ;
            dct:description "The id of this dataset within the NFDI4Chem Search Service (https://search.nfdi4chem.de/)" ;
            dct:title "Search Service ID" ;
            skos:notation "https://search.nfdi4chem.de/dataset/nmrxiv-d545" ] ;
    dcat:landingPage <https://nmrxiv.org/D545> ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p20.s96.d545#measurement> .

chmo:0000595 a schema1:DefinedTerm ;
    schema1:name "13C nuclear magnetic resonance spectroscopy" .

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        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.57992/nmrxiv.p20.s96.d545#sample> .

<https://nmrxiv.org/D545> a foaf:Document .

<https://pubchem.ncbi.nlm.nih.gov/compound/172463864> a chebi:23367 ;
    sio:000008 [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "WGASFLVJNBOWPQ-FAAHXZRKSA-N" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C15H24O2/c1-10-7-12(17)8-13-11(2)14(3,9-16)5-6-15(10,13)4/h7,11,13,16H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-/m1/s1" ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C15H24O2" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CC1=CC(=O)C[C@H]2[C@@H](C)[C@@](C)(CO)CC[C@]12C" ],
        [ a <http://purl.allotrope.org/ontologies/result#AFR_0002409> ;
            dct:title "assigned exact mass" ;
            ns1:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ;
            ns1:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ;
            prov:value "236.35"^^xsd:float ] .

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    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/172463864> ;
    dct:title "evaluated sample" .