@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 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 obi: <http://purl.obolibrary.org/obo/OBI_> .
@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.p22.s577.d3087> 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 -Classics_b-Thujon date: 2006-08-22T10:46:38.000Z isFt: false name: Classics_b-Thujon/1 phc0: 134.8027 phc1: -3.2 type: NMR FID DECIM: 64 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00021279999999999983 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: proton groupDelay: -1 temperature: 300 spectrumSize: 65536 baseFrequency: 700.15 digitalFilter: 72.375 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: zg spectralWidth: 3.3558821928392 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00042559999999999967 frequencyOffset: 936.5150000348876 originFrequency: 700.150936515 pulseStrength90: 31250 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-08-22T10:46:38.000Z isFt: true name: Classics_b-Thujon/1 phc0: 134.8027 phc1: -3.2 type: NMR Spectrum DECIM: 64 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 1.6779410964196 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: proton groupDelay: -1 temperature: 300 spectrumSize: 65536 baseFrequency: 700.15 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: zg spectralWidth: 3.3558821928392 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00042559999999999967 frequencyOffset: 936.5150000348876 originFrequency: 700.150936515 pulseStrength90: 31250 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-08-22T11:03:29.000Z isFt: false name: Classics_b-Thujon/2 phc0: 91.2259 phc1: 36.8 type: NMR FID DECIM: 4 aqMod: 1 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000011799999999999982 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: apt groupDelay: -1 temperature: 300 spectrumSize: 131072 baseFrequency: 176.052858 digitalFilter: 66.625 fieldStrength: 16.440636731038314 numberOfScans: 64 pulseSequence: aptsp.ber spectralWidth: 240.655048240644 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.000023599999999999964 frequencyOffset: 20246.078670027146 originFrequency: 176.07310407867 pulseStrength90: 20000 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-08-22T11:03:29.000Z isFt: true name: Classics_b-Thujon/2 phc0: 91.2259 phc1: 36.8 type: NMR Spectrum DECIM: 4 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 120.327524120322 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: apt groupDelay: -1 temperature: 300 spectrumSize: 131072 baseFrequency: 176.052858 fieldStrength: 16.440636731038314 numberOfScans: 64 pulseSequence: aptsp.ber spectralWidth: 240.655048240644 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.000023599999999999964 frequencyOffset: 20246.078670027146 originFrequency: 176.07310407867 pulseStrength90: 20000 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-08-22T11:42:15.000Z isFt: false name: Classics_b-Thujon/3 phc0: -95.82362,9.9125 phc1: 35,-35.2 type: NMR FID DECIM: 64 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00020800000000000048 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: cosy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 digitalFilter: 72.375 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: cosydfetgp.1 spectralWidth: 3.43332541379168,3.43208788210343 numberOfPoints: 2 relaxationTime: 3 acquisitionTime: 0.00020800000000000048 frequencyOffset: 980.2099999660641,980.2099999660641 originFrequency: 700.15098021,700.15098021 pulseStrength90: 31250 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-08-22T11:42:15.000Z isFt: true name: Classics_b-Thujon/3 phc0: -95.82362,9.9125 phc1: 35,-35.2 type: NMR Spectrum DECIM: 64 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.43332541379168 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: cosy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: cosydfetgp.1 spectralWidth: 3.43332541379168,3.43208788210343 numberOfPoints: 2 relaxationTime: 3 acquisitionTime: 0.00020800000000000048 frequencyOffset: 980.2099999660641,980.2099999660641 originFrequency: 700.15098021,700.15098021 pulseStrength90: 31250 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-05-16T15:22:34.000Z isFt: false name: Classics_b-Thujon/4 phc0: 155.2457,90.91328 phc1: -2.4,-178.4 type: NMR FID DECIM: 64 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00021279999999999983 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: noesy groupDelay: -1 temperature: 300 spectrumSize: 1024,512 baseFrequency: 700.15,700.15 digitalFilter: 72.375 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: noesygpph spectralWidth: 3.3558821928392,3.34997879974754 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00042559999999999967 frequencyOffset: 936.5150000348876,936.5150000348876 originFrequency: 700.150936515,700.150936515 pulseStrength90: 29411.764705882353 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-05-16T15:22:34.000Z isFt: true name: Classics_b-Thujon/4 phc0: 155.2457,90.91328 phc1: -2.4,-178.4 type: NMR Spectrum DECIM: 64 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.6779410964196 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: noesy groupDelay: -1 temperature: 300 spectrumSize: 1024,512 baseFrequency: 700.15,700.15 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: noesygpph spectralWidth: 3.3558821928392,3.34997879974754 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00042559999999999967 frequencyOffset: 936.5150000348876,936.5150000348876 originFrequency: 700.150936515,700.150936515 pulseStrength90: 29411.764705882353 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-08-22T12:42:02.000Z isFt: false name: Classics_b-Thujon/5 phc0: -80.27773,183.8162 phc1: 2.799999,-2 type: NMR FID DECIM: 64 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00020800000000000048 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hsqc groupDelay: -1 temperature: 300 spectrumSize: 1024,512 baseFrequency: 700.15,176.052858 digitalFilter: 72.375 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: hsqcetgpsp spectralWidth: 3.43332541379168,49.9994883628853 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.0006240000000000014 frequencyOffset: 980.2099999660641,5281.58574002191 originFrequency: 700.15098021,176.05813958574 pulseStrength90: 31250 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-08-22T12:42:02.000Z isFt: true name: Classics_b-Thujon/5 phc0: -80.27773,183.8162 phc1: 2.799999,-2 type: NMR Spectrum DECIM: 64 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.1444418045972267 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hsqc groupDelay: -1 temperature: 300 spectrumSize: 1024,512 baseFrequency: 700.15,176.052858 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: hsqcetgpsp spectralWidth: 3.43332541379168,49.9994883628853 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.0006240000000000014 frequencyOffset: 980.2099999660641,5281.58574002191 originFrequency: 700.15098021,176.05813958574 pulseStrength90: 31250 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-08-22T13:03:19.000Z isFt: false name: Classics_b-Thujon/6 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 64 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00020800000000000048 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hmbc groupDelay: -1 temperature: 300 spectrumSize: 1024,512 baseFrequency: 700.15,176.052858 digitalFilter: 72.375 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: hmbcgpl2ndqf spectralWidth: 3.43332541379168,239.639626096168 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.0006240000000000014 frequencyOffset: 980.2099999660641,20246.078670027146 originFrequency: 700.15098021,176.07310407867 pulseStrength90: 31250 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4 date: 2006-08-22T13:03:19.000Z isFt: true name: Classics_b-Thujon/6 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 64 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.1444418045972267 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hmbc groupDelay: -1 temperature: 300 spectrumSize: 1024,512 baseFrequency: 700.15,176.052858 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: hmbcgpl2ndqf spectralWidth: 3.43332541379168,239.639626096168 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.0006240000000000014 frequencyOffset: 980.2099999660641,20246.078670027146 originFrequency: 700.15098021,176.07310407867 pulseStrength90: 31250 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p22.s577.d3087" ;
    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.p22.s577.d3087#sample> ;
    dct:title "Classics_b-Thujon[2]" ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p22.s577.d3087#measurement> .

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obi:0000070 a schema1:DefinedTerm ;
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<https://doi.org/10.57992/nmrxiv.p22.s577.d3087#measurement> a obi:0000070,
        prov:Activity ;
    prov:used <https://doi.org/10.57992/nmrxiv.p22.s577.d3087#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/91456> a chebi:23367 ;
    sio:000008 [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "USMNOWBWPHYOEA-XKSSXDPKSA-N" ],
        [ a <http://purl.allotrope.org/ontologies/result#AFR_0002409> ;
            dct:title "assigned exact mass" ;
            ns1:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ;
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            prov:value "152.23"^^xsd:float ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CC(C)[C@]12CC(=O)[C@@H](C)[C@H]1C2" ],
        [ a cheminf:000113 ;
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            prov:value "InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1" ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C10H16O" ] .

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