@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 prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix sio: <http://semanticscience.org/resource/SIO_> .

<https://doi.org/10.57992/nmrxiv.p21.s166.d716> 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 Hexyl Pre-Final</br>date: 2020-09-29T14:09:32.000Z</br>isFt: false</br>name: Propyl Hexyl Pre-Final/1</br>phc0: 232.0792</br>phc1: 3.179977</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: 37</br>relaxationTime: 1</br>acquisitionTime: 0.0022464000000000065</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: 2020-09-29T14:09:32.000Z</br>isFt: true</br>name: Propyl Hexyl Pre-Final/1</br>phc0: 232.0792</br>phc1: 3.179977</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: 0.4450382362074389</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: 37</br>relaxationTime: 1</br>acquisitionTime: 0.0022464000000000065</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: 2020-09-29T14:40:10.000Z</br>isFt: false</br>name: Propyl Hexyl Pre-Final/2</br>phc0: 160.85</br>phc1: -395.0058</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: 512</br>pulseSequence: zgpg</br>spectralWidth: 238.768728992791</br>numberOfPoints: 17</br>relaxationTime: 2</br>acquisitionTime: 0.00026639999999999986</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: 2020-09-29T14:40:10.000Z</br>isFt: true</br>name: Propyl Hexyl Pre-Final/2</br>phc0: 160.85</br>phc1: -395.0058</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: 14.923045562049438</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: 512</br>pulseSequence: zgpg</br>spectralWidth: 238.768728992791</br>numberOfPoints: 17</br>relaxationTime: 2</br>acquisitionTime: 0.00026639999999999986</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>" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p21.s166.d716" ;
    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.s166.d716#sample> ;
    dct:title "Propyl Hexyl Pre-Final[1]" ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p21.s166.d716#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.s166.d716#measurement> a chmo:0000593,
        prov:Activity ;
    prov:used <https://doi.org/10.57992/nmrxiv.p21.s166.d716#sample> .

<https://doi.org/10.57992/nmrxiv.p21.s166.d716#sample_compound> a chebi:23367 ;
    sio:000008 [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C40H46BrNO4/c1-3-5-6-13-21-44-40-34-26-42-19-18-31-22-37(43-20-4-2)38(45-27-29-14-9-7-10-15-29)24-32(31)36(42)23-33(34)35(41)25-39(40)46-28-30-16-11-8-12-17-30/h7-12,14-17,22,24-25,36H,3-6,13,18-21,23,26-28H2,1-2H3/t36-/m0/s1" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CCCCCCOC1=C2CN3CCC4=CC(OCCC)=C(OCC5=CC=CC=C5)C=C4[C@@H]3CC2=C(Br)C=C1OCC1=CC=CC=C1" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "GFILPRGUBNVABK-BHVANESWSA-N" ] .

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

<https://doi.org/10.57992/nmrxiv.p21.s166.d716#sample> a sio:001378 ;
    bfo:0000051 <https://doi.org/10.57992/nmrxiv.p21.s166.d716#sample_compound> ;
    dct:title "evaluated sample" .