@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 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 skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.57992/nmrxiv.p21.s168.d718> 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 "Harding WW." ],
        [ 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 "Gudipally AR" ],
        [ 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 "Gadhiya S" ] ;
    dct:description "This dataset contains NMR spectra obtained for the sample -Hexyl Butyl Final</br>date: 2020-08-26T23:13:05.000Z</br>isFt: false</br>name: Hexyl Butyl Final/1</br>phc0: -60.2</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: 0.00004160000000002607</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: 43</br>relaxationTime: 1</br>acquisitionTime: 0.001747200000001095</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: 2020-08-26T23:13:05.000Z</br>isFt: true</br>name: Hexyl Butyl Final/1</br>phc0: -60.2</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: 0.4768473398599572</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: 43</br>relaxationTime: 1</br>acquisitionTime: 0.001747200000001095</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: 2020-08-27T01:51:59.000Z</br>isFt: false</br>name: Hexyl Butyl Final/2</br>phc0: 165.8884</br>phc1: -75.4</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: 3072</br>pulseSequence: zgpg30</br>spectralWidth: 238.922571561323</br>numberOfPoints: 31</br>relaxationTime: 2</br>acquisitionTime: 0.00041599999999999987</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: 2020-08-27T01:51:59.000Z</br>isFt: true</br>name: Hexyl Butyl Final/2</br>phc0: 165.8884</br>phc1: -75.4</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: 7.964085718710766</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: 3072</br>pulseSequence: zgpg30</br>spectralWidth: 238.922571561323</br>numberOfPoints: 31</br>relaxationTime: 2</br>acquisitionTime: 0.00041599999999999987</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.s168.d718" ;
    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.s168.d718#sample> ;
    dct:title "Hexyl Butyl Final[1]" ;
    adms:identifier [ 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-d718" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.57992/nmrxiv.p21.s168.d718" ] ;
    dcat:landingPage <https://nmrxiv.org/D718> ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p21.s168.d718#measurement> .

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

<https://doi.org/10.57992/nmrxiv.p21.s168.d718#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.s168.d718#sample> .

<https://nmrxiv.org/D718> a foaf:Document .

<https://pubchem.ncbi.nlm.nih.gov/compound/172451642> a chebi:23367 ;
    sio:000008 [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C27H36BrNO4/c1-3-5-7-8-12-32-26-13-18-9-10-29-17-21-20(14-23(29)19(18)15-24(26)30)22(28)16-25(31)27(21)33-11-6-4-2/h13,15-16,23,30-31H,3-12,14,17H2,1-2H3/t23-/m0/s1" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CCCCCCOC1=C(O)C=C2C(=C1)CCN1CC3=C(OCCCC)C(O)=CC(Br)=C3C[C@@H]21" ],
        [ 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 "518.5"^^xsd:float ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C27H36BrNO4" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "SJWXAQHBAPRXPD-QHCPKHFHSA-N" ] .

<https://doi.org/10.57992/nmrxiv.p21.s168.d718#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/172451642> ;
    dct:title "evaluated sample" .