@prefix adms: <http://www.w3.org/ns/adms#> .
@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@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_> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.57992/nmrxiv.p21.s151.d683> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/" ;
            dct:title "ChemDCAT-AP" ] ;
    dct:creator [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Gudipally AR" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Namballa HK" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Dorogan M" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Okafor S" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Harding WW." ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Gadhiya S" ] ;
    dct:description "This dataset contains NMR spectra obtained for the sample -hexyl butyl pre final</br>date: 2020-08-26T17:09:26.000Z</br>isFt: false</br>name: hexyl butyl pre final/1</br>phc0: -50.42</br>phc1: 0</br>type: NMR FID</br>DECIM: 1664</br>aqMod: 3</br>isFid: true</br>tdOff: 0</br>title: Parameter file, TopSpin 3.6.1</br>DSPFVS: 21</br>nucleus: 1H</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: 0.00004160000000002606</br>isComplex: true</br>probeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)</br>experiment: 1d</br>groupDelay: 76</br>temperature: 298.2138</br>spectrumSize: 65536</br>baseFrequency: 600.13</br>digitalFilter: 76</br>fieldStrength: 14.095010340939984</br>numberOfScans: 16</br>pulseSequence: zg30</br>spectralWidth: 20.0275882741182</br>numberOfPoints: 49</br>relaxationTime: 1</br>acquisitionTime: 0.001996800000001251</br>frequencyOffset: 3705.8020000131364</br>originFrequency: 600.133705802</br>pulseStrength90: 27932.96089385475</br>experimentNumber: 1</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>date: 2020-08-26T17:09:26.000Z</br>isFt: true</br>name: hexyl butyl pre final/1</br>phc0: -50.42</br>phc1: 0</br>type: NMR Spectrum</br>DECIM: 1664</br>aqMod: 3</br>isFid: false</br>tdOff: 0</br>title: Parameter file, TopSpin 3.6.1</br>DSPFVS: 21</br>nucleus: 1H</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: 0.41724142237746253</br>isComplex: true</br>probeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)</br>experiment: 1d</br>groupDelay: 76</br>temperature: 298.2138</br>spectrumSize: 65536</br>baseFrequency: 600.13</br>fieldStrength: 14.095010340939984</br>numberOfScans: 16</br>pulseSequence: zg30</br>spectralWidth: 20.0275882741182</br>numberOfPoints: 49</br>relaxationTime: 1</br>acquisitionTime: 0.001996800000001251</br>frequencyOffset: 3705.8020000131364</br>originFrequency: 600.133705802</br>pulseStrength90: 27932.96089385475</br>experimentNumber: 1</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>date: 2020-08-26T18:07:21.000Z</br>isFt: false</br>name: hexyl butyl pre final/2</br>phc0: 164.6259</br>phc1: -71.3</br>type: NMR FID</br>DECIM: 554.666666666667</br>aqMod: 3</br>isFid: true</br>tdOff: 0</br>title: Parameter file, TopSpin 3.6.1</br>DSPFVS: 20</br>nucleus: 13C</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: 0.000013866666666666662</br>isComplex: true</br>probeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)</br>experiment: 1d</br>groupDelay: 67.9918823242188</br>temperature: 298.2138</br>spectrumSize: 32768</br>baseFrequency: 150.902809</br>digitalFilter: 67.9918823242188</br>fieldStrength: 14.092007892665164</br>numberOfScans: 1024</br>pulseSequence: zgpg30</br>spectralWidth: 238.922571561323</br>numberOfPoints: 14</br>relaxationTime: 2</br>acquisitionTime: 0.0001802666666666666</br>frequencyOffset: 15089.09585899687</br>originFrequency: 150.917898095859</br>pulseStrength90: 18518.51851851852</br>experimentNumber: 2</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>date: 2020-08-26T18:07:21.000Z</br>isFt: true</br>name: hexyl butyl pre final/2</br>phc0: 164.6259</br>phc1: -71.3</br>type: NMR Spectrum</br>DECIM: 554.666666666667</br>aqMod: 3</br>isFid: false</br>tdOff: 0</br>title: Parameter file, TopSpin 3.6.1</br>DSPFVS: 20</br>nucleus: 13C</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: 18.378659350871</br>isComplex: true</br>probeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)</br>experiment: 1d</br>groupDelay: 67.9918823242188</br>temperature: 298.2138</br>spectrumSize: 32768</br>baseFrequency: 150.902809</br>fieldStrength: 14.092007892665164</br>numberOfScans: 1024</br>pulseSequence: zgpg30</br>spectralWidth: 238.922571561323</br>numberOfPoints: 14</br>relaxationTime: 2</br>acquisitionTime: 0.0001802666666666666</br>frequencyOffset: 15089.09585899687</br>originFrequency: 150.917898095859</br>pulseStrength90: 18518.51851851852</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.s151.d683" ;
    dct:issued "2024-04-22"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2026-01-03"^^xsd:date ;
    dct:publisher [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "http://purl.org/adms/publishertype/Academia-ScientificOrganisation" ;
                    skos:prefLabel "Academia/Scientific organisation" ] ;
            foaf:name "nmrXiv" ] ;
    dct:subject <https://doi.org/10.57992/nmrxiv.p21.s151.d683#sample> ;
    dct:title "hexyl butyl pre final[1]" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.57992/nmrxiv.p21.s151.d683" ],
        [ a adms:Identifier ;
            dct:description "The id of this dataset within the NFDI4Chem Search Service (https://search.nfdi4chem.de/)" ;
            dct:title "Search Service ID" ;
            skos:notation "https://search.nfdi4chem.de/dataset/nmrxiv-d683" ] ;
    dcat:landingPage <https://nmrxiv.org/D683> ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p21.s151.d683#measurement> .

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

<https://doi.org/10.57992/nmrxiv.p21.s151.d683#measurement> a chmo:0000593,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.57992/nmrxiv.p21.s151.d683#sample> .

<https://doi.org/10.57992/nmrxiv.p21.s151.d683#sample_compound> a chebi:23367 ;
    sio:000008 [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "HGSCMIPAYAQLEB-QNGWXLTQSA-N" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CCCCCCOC1=C(OCC2=CC=CC=C2)C=C2C(=C1)CCN1CC3=C(C[C@@H]21)C(Br)=CC(OCC1=CC=CC=C1)=C3OCCCC" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C41H48BrNO4/c1-3-5-7-14-22-44-38-23-32-19-20-43-27-35-34(24-37(43)33(32)25-39(38)46-28-30-15-10-8-11-16-30)36(42)26-40(41(35)45-21-6-4-2)47-29-31-17-12-9-13-18-31/h8-13,15-18,23,25-26,37H,3-7,14,19-22,24,27-29H2,1-2H3/t37-/m0/s1" ] .

<https://nmrxiv.org/D683> a foaf:Document .

<https://doi.org/10.57992/nmrxiv.p21.s151.d683#sample> a sio:001378 ;
    bfo:0000051 <https://doi.org/10.57992/nmrxiv.p21.s151.d683#sample_compound> ;
    dct:title "evaluated sample" .