@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.p21.s104.d569> 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 -Propyl Pentyl final dried data.topspin</br>date: 2020-09-29T23:42:21.000Z</br>isFt: false</br>name: Propyl Pentyl final dried data.topspin/1</br>phc0: 228.0223</br>phc1: 8.523894</br>type: NMR FID</br>DECIM: 24</br>aqMod: 3</br>isFid: true</br>tdOff: 0</br>title: Parameter file, TopSpin 3.6.1</br>DSPFVS: 12</br>nucleus: 1H</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: 0.00006240000000000018</br>isComplex: true</br>probeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003</br>experiment: 1d</br>groupDelay: -1</br>temperature: 298.2</br>spectrumSize: 32768</br>baseFrequency: 500.13</br>digitalFilter: 70.16666666666667</br>fieldStrength: 11.746350827011339</br>numberOfScans: 8</br>pulseSequence: zg30</br>spectralWidth: 16.0213765034678</br>numberOfPoints: 20</br>relaxationTime: 1</br>acquisitionTime: 0.0011856000000000034</br>frequencyOffset: 3088.5074780258037</br>originFrequency: 500.133088507478</br>pulseStrength90: 26315.78947368421</br>experimentNumber: 1</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>date: 2020-09-29T23:42:21.000Z</br>isFt: true</br>name: Propyl Pentyl final dried data.topspin/1</br>phc0: 228.0223</br>phc1: 8.523894</br>type: NMR Spectrum</br>DECIM: 24</br>aqMod: 3</br>isFid: false</br>tdOff: 0</br>title: Parameter file, TopSpin 3.6.1</br>DSPFVS: 12</br>nucleus: 1H</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: 0.8432303422877789</br>isComplex: true</br>probeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003</br>experiment: 1d</br>groupDelay: -1</br>temperature: 298.2</br>spectrumSize: 32768</br>baseFrequency: 500.13</br>fieldStrength: 11.746350827011339</br>numberOfScans: 8</br>pulseSequence: zg30</br>spectralWidth: 16.0213765034678</br>numberOfPoints: 20</br>relaxationTime: 1</br>acquisitionTime: 0.0011856000000000034</br>frequencyOffset: 3088.5074780258037</br>originFrequency: 500.133088507478</br>pulseStrength90: 26315.78947368421</br>experimentNumber: 1</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>date: 2020-09-29T23:57:48.000Z</br>isFt: false</br>name: Propyl Pentyl final dried data.topspin/2</br>phc0: 149.6719</br>phc1: -380.7385</br>type: NMR FID</br>DECIM: 6</br>aqMod: 1</br>isFid: true</br>tdOff: 0</br>title: Parameter file, TopSpin 3.6.1</br>DSPFVS: 10</br>nucleus: 13C</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: 0.00001664999999999999</br>isComplex: true</br>probeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003</br>experiment: 1d</br>groupDelay: -1</br>temperature: 298.2</br>spectrumSize: 32768</br>baseFrequency: 125.757789</br>digitalFilter: 59.08333333333333</br>fieldStrength: 11.743848685759856</br>numberOfScans: 128</br>pulseSequence: zgpg</br>spectralWidth: 238.768728992791</br>numberOfPoints: 19</br>relaxationTime: 2</br>acquisitionTime: 0.00029969999999999986</br>frequencyOffset: 12575.304853001511</br>originFrequency: 125.770364304853</br>pulseStrength90: 16666.666666666668</br>experimentNumber: 2</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>date: 2020-09-29T23:57:48.000Z</br>isFt: true</br>name: Propyl Pentyl final dried data.topspin/2</br>phc0: 149.6719</br>phc1: -380.7385</br>type: NMR Spectrum</br>DECIM: 6</br>aqMod: 1</br>isFid: false</br>tdOff: 0</br>title: Parameter file, TopSpin 3.6.1</br>DSPFVS: 10</br>nucleus: 13C</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: 13.26492938848839</br>isComplex: true</br>probeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003</br>experiment: 1d</br>groupDelay: -1</br>temperature: 298.2</br>spectrumSize: 32768</br>baseFrequency: 125.757789</br>fieldStrength: 11.743848685759856</br>numberOfScans: 128</br>pulseSequence: zgpg</br>spectralWidth: 238.768728992791</br>numberOfPoints: 19</br>relaxationTime: 2</br>acquisitionTime: 0.00029969999999999986</br>frequencyOffset: 12575.304853001511</br>originFrequency: 125.770364304853</br>pulseStrength90: 16666.666666666668</br>experimentNumber: 2</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>date: 2020-10-01T21:59:07.000Z</br>isFt: false</br>name: Propyl Pentyl final dried data.topspin/3</br>phc0: 151.6589</br>phc1: -371.0875</br>type: NMR FID</br>DECIM: 6</br>aqMod: 1</br>isFid: true</br>tdOff: 0</br>title: Parameter file, TopSpin 3.6.1</br>DSPFVS: 10</br>nucleus: 13C</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: null</br>isComplex: true</br>probeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003</br>experiment: 1d</br>groupDelay: -1</br>temperature: 298.2</br>spectrumSize: 32768</br>baseFrequency: 125.757789</br>digitalFilter: 59.08333333333333</br>fieldStrength: 11.743848685759856</br>numberOfScans: 128</br>pulseSequence: zgpg</br>spectralWidth: 238.768728992791</br>numberOfPoints: 1</br>relaxationTime: 2</br>acquisitionTime: 0</br>frequencyOffset: 12575.304853001511</br>originFrequency: 125.770364304853</br>pulseStrength90: 16666.666666666668</br>experimentNumber: 3</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>date: 2020-10-01T21:59:07.000Z</br>isFt: true</br>name: Propyl Pentyl final dried data.topspin/3</br>phc0: 151.6589</br>phc1: -371.0875</br>type: NMR Spectrum</br>DECIM: 6</br>aqMod: 1</br>isFid: false</br>tdOff: 0</br>title: Parameter file, TopSpin 3.6.1</br>DSPFVS: 10</br>nucleus: 13C</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: null</br>isComplex: true</br>probeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003</br>experiment: 1d</br>groupDelay: -1</br>temperature: 298.2</br>spectrumSize: 32768</br>baseFrequency: 125.757789</br>fieldStrength: 11.743848685759856</br>numberOfScans: 128</br>pulseSequence: zgpg</br>spectralWidth: 238.768728992791</br>numberOfPoints: 1</br>relaxationTime: 2</br>acquisitionTime: 0</br>frequencyOffset: 12575.304853001511</br>originFrequency: 125.770364304853</br>pulseStrength90: 16666.666666666668</br>experimentNumber: 3</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>date: 2020-10-01T21:42:57.000Z</br>isFt: false</br>name: Propyl Pentyl final dried data.topspin/4</br>phc0: 232.7699</br>phc1: 4.841677</br>type: NMR FID</br>DECIM: 24</br>aqMod: 3</br>isFid: true</br>tdOff: 0</br>title: Parameter file, TOPSPIN		Version 1.3</br>DSPFVS: 12</br>nucleus: 1H</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: 0.00006240000000000019</br>isComplex: true</br>probeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003</br>experiment: 1d</br>groupDelay: -1</br>temperature: 298.2</br>spectrumSize: 32768</br>baseFrequency: 500.13</br>digitalFilter: 70.16666666666667</br>fieldStrength: 11.746350827011339</br>numberOfScans: 8</br>pulseSequence: zg30</br>spectralWidth: 16.0213765034678</br>numberOfPoints: 32768</br>relaxationTime: 1</br>acquisitionTime: 2.044660800000006</br>frequencyOffset: 3088.5074780258037</br>originFrequency: 500.133088507478</br>pulseStrength90: 26315.78947368421</br>experimentNumber: 4</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>date: 2020-10-01T21:42:57.000Z</br>isFt: true</br>name: Propyl Pentyl final dried data.topspin/4</br>phc0: 232.7699</br>phc1: 4.841677</br>type: NMR Spectrum</br>DECIM: 24</br>aqMod: 3</br>isFid: false</br>tdOff: 0</br>title: Parameter file, TOPSPIN		Version 1.3</br>DSPFVS: 12</br>nucleus: 1H</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: 0.0004889485306396007</br>isComplex: true</br>probeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003</br>experiment: 1d</br>groupDelay: -1</br>temperature: 298.2</br>spectrumSize: 32768</br>baseFrequency: 500.13</br>fieldStrength: 11.746350827011339</br>numberOfScans: 8</br>pulseSequence: zg30</br>spectralWidth: 16.0213765034678</br>numberOfPoints: 32768</br>relaxationTime: 1</br>acquisitionTime: 2.044660800000006</br>frequencyOffset: 3088.5074780258037</br>originFrequency: 500.133088507478</br>pulseStrength90: 26315.78947368421</br>experimentNumber: 4</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p21.s104.d569" ;
    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.p21.s104.d569#sample> ;
    dct:title "Propyl Pentyl final dried data.topspin[4]" ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p21.s104.d569#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.p21.s104.d569#measurement> a chmo:0000593,
        prov:Activity ;
    prov:used <https://doi.org/10.57992/nmrxiv.p21.s104.d569#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/172455693> a chebi:23367 ;
    sio:000008 [ a <http://purl.allotrope.org/ontologies/result#AFR_0002409> ;
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            ns1:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ;
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            prov:value "490.4"^^xsd:float ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C25H32BrNO4" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C25H32BrNO4/c1-3-5-6-10-31-25-19-15-27-8-7-16-11-24(30-9-4-2)22(28)13-17(16)21(27)12-18(19)20(26)14-23(25)29/h11,13-14,21,28-29H,3-10,12,15H2,1-2H3/t21-/m0/s1" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CCCCCOC1=C2CN3CCC4=CC(OCCC)=C(O)C=C4[C@@H]3CC2=C(Br)C=C1O" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "MMFWIZULHRZJBU-NRFANRHFSA-N" ] .

<https://search.nfdi4chem.de/organization/14e443f8-70e7-497d-9785-3727d79901ab> a foaf:Organization ;
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<https://doi.org/10.57992/nmrxiv.p21.s104.d569#sample> a sio:001378 ;
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    dct:title "evaluated sample" .