@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix chemdcatap: <https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/> .
@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 xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.57992/nmrxiv.p77.s617.d3274> a dcat:Dataset,
        chemdcatap:SubstanceSampleCharacterizationDataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ] ;
    dct:description "This dataset contains NMR spectra obtained for the sample -Compound 7 date: 2023-06-14T02:55:12.000Z isFt: true name: Compound 7/0 phc0: -85.92 phc1: 0 type: NMR Spectrum DECIM: 584 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: DMSO dimension: 1 increment: 25.229266675404556 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 297.9987 spectrumSize: 262144 baseFrequency: 150.80725745 fieldStrength: 14.083084843414596 numberOfScans: 2048 pulseSequence: zgzrse spectralWidth: 227.063400078641 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013140000000000027 frequencyOffset: 16588.800010993054 originFrequency: 150.823846250011 pulseStrength90: 20833.333333333332 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-06-08T15:53:11.000Z isFt: true name: Compound 7/0 phc0: -83.6 phc1: 0 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 2.205494134841367 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298 spectrumSize: 131072 baseFrequency: 599.75 fieldStrength: 14.086085434787059 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 19.8494472135723 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999998 frequencyOffset: 2818.1349999840677 originFrequency: 599.752818135 pulseStrength90: 36075.03607503608 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p77.s617.d3274" ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:publisher <https://search.nfdi4chem.de/organization/14e443f8-70e7-497d-9785-3727d79901ab> ;
    dct:subject <https://doi.org/10.57992/nmrxiv.p77.s617.d3274#sample> ;
    dct:title "Compound 7[1H]" ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p77.s617.d3274#measurement> .

<http://id.loc.gov/vocabulary/iso639-1/en> a dct:LinguisticSystem .

chmo:0000593 a schema1:DefinedTerm ;
    schema1:name "1H nuclear magnetic resonance spectroscopy" .

<https://doi.org/10.57992/nmrxiv.p77.s617.d3274#measurement> a chmo:0000593,
        prov:Activity ;
    prov:used <https://doi.org/10.57992/nmrxiv.p77.s617.d3274#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/14415078> a chebi:23367 ;
    sio:000008 [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C14H18O4" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "FBAAISUPDBJYDO-UHFFFAOYSA-N" ],
        [ 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 "250.29"^^xsd:float ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CC1=C(C)C(=O)C(C(C)(C)CC(=O)O)=C(C)C1=O" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C14H18O4/c1-7-8(2)13(18)11(9(3)12(7)17)14(4,5)6-10(15)16/h6H2,1-5H3,(H,15,16)" ] .

<https://search.nfdi4chem.de/organization/14e443f8-70e7-497d-9785-3727d79901ab> a foaf:Organization ;
    foaf:name "nmrXiv" .

<https://doi.org/10.57992/nmrxiv.p77.s617.d3274#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/14415078> ;
    dct:title "evaluated sample" .