@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.s128.d640> 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 "Namballa HK" ],
        [ 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 "Dorogan M" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Gadhiya 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 "Gudipally AR" ] ;
    dct:description "This dataset contains NMR spectra obtained for the sample -Propyl ethyl final dried data.topspin</br>date: 2020-10-01T23:56:18.000Z</br>isFt: false</br>name: Propyl ethyl final dried data.topspin/1</br>phc0: 232.5735</br>phc1: 2.639614</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: 298.4</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: 1</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>date: 2020-10-01T23:56:18.000Z</br>isFt: true</br>name: Propyl ethyl final dried data.topspin/1</br>phc0: 232.5735</br>phc1: 2.639614</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: 298.4</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: 1</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>date: 2020-10-02T00:20:35.000Z</br>isFt: false</br>name: Propyl ethyl final dried data.topspin/3</br>phc0: 145.4491</br>phc1: -366.7315</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: 298.4</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: 2020-10-02T00:20:35.000Z</br>isFt: true</br>name: Propyl ethyl final dried data.topspin/3</br>phc0: 145.4491</br>phc1: -366.7315</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: 298.4</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>" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p21.s128.d640" ;
    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.s128.d640#sample> ;
    dct:title "Propyl ethyl final dried data.topspin[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-d640" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.57992/nmrxiv.p21.s128.d640" ] ;
    dcat:landingPage <https://nmrxiv.org/D640> ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p21.s128.d640#measurement> .

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

<https://doi.org/10.57992/nmrxiv.p21.s128.d640#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.s128.d640#sample> .

<https://nmrxiv.org/D640> a foaf:Document .

<https://pubchem.ncbi.nlm.nih.gov/compound/168475865> a chebi:23367 ;
    sio:000008 [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C22H26BrNO4" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "BGGURFWLEHSLEY-SFHVURJKSA-N" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CCCOC1=C(O)C=C2C(=C1)CCN1CC3=C(OCC)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 "448.3"^^xsd:float ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C22H26BrNO4/c1-3-7-28-21-8-13-5-6-24-12-16-15(9-18(24)14(13)10-19(21)25)17(23)11-20(26)22(16)27-4-2/h8,10-11,18,25-26H,3-7,9,12H2,1-2H3/t18-/m0/s1" ] .

<https://doi.org/10.57992/nmrxiv.p21.s128.d640#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/168475865> ;
    dct:title "evaluated sample" .