@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.p65.s468.d2398> 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 -GP 4-Cytochrome c date: 2022-06-14T03:47:24.000Z isFt: true name: GP 4-Cytochrome c/1 phc0: 244.16 phc1: 0 type: NMR Spectrum DECIM: 4120 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: D2O dimension: 1 increment: 1.3479913778279666 isComplex: true probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 297.9993 spectrumSize: 16384 baseFrequency: 400.13 fieldStrength: 9.397691313082694 numberOfScans: 128 pulseSequence: noesygppr1d spectralWidth: 12.1319224004517 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0009269999999999976 frequencyOffset: 1881.148374991426 originFrequency: 400.131881148375 pulseStrength90: 20833.333333333332 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-14T12:39:38.000Z isFt: true name: GP 4-Cytochrome c/2 phc0: 70.4,0 phc1: 0,0 type: NMR Spectrum DECIM: 4120 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.673995689259739 isComplex: false probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: null groupDelay: 9 temperature: 297.9996 spectrumSize: 8192,1024 baseFrequency: 400.13,400.13 fieldStrength: 9.397691313082694 numberOfScans: 256 pulseSequence: stebpgp1s19 spectralWidth: 12.1319224066753,9.91736514196476 numberOfPoints: 19 relaxationTime: 2 acquisitionTime: 0.0018540000000000034 frequencyOffset: 1880.9431080057948,1880.9431080057948 originFrequency: 400.131880943108,400.131880943108 pulseStrength90: 20833.333333333332 experimentNumber: 2 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p65.s468.d2398" ;
    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.p65.s468.d2398#sample> ;
    dct:title "GP 4-Cytochrome c[1]" ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p65.s468.d2398#measurement> .

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

obi:0000070 a schema1:DefinedTerm ;
    schema1:name "noesy" .

<https://doi.org/10.57992/nmrxiv.p65.s468.d2398#measurement> a obi:0000070,
        prov:Activity ;
    prov:used <https://doi.org/10.57992/nmrxiv.p65.s468.d2398#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/44144406> a chebi:23367 ;
    sio:000008 [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CCC(=O)C(C)CCC(C)C1=C(C)C2=NC1=CC1=CC(CCC(C)=O)=C(C=C3N=C(C=C4[N-]C(=C2)C(C(C)SCC(C)C(=O)CC)=C4C)C(C)=C3CCC(C)=O)[N-]1.[Fe+2]" ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C48H60FeN4O4S" ],
        [ 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 "844.9"^^xsd:float ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C48H60N4O4S.Fe/c1-12-45(55)26(3)14-15-27(4)47-32(9)40-23-44-48(34(11)57-25-28(5)46(56)13-2)33(10)39(52-44)22-38-31(8)37(19-17-30(7)54)42(50-38)24-41-35(18-16-29(6)53)20-36(49-41)21-43(47)51-40;/h20-24,26-28,34H,12-19,25H2,1-11H3;/q-2;+2" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "MPWBLDFMYXYCSZ-UHFFFAOYSA-N" ] .

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

<https://doi.org/10.57992/nmrxiv.p65.s468.d2398#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/44144406> ;
    dct:title "evaluated sample" .