@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.s103.d567> 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 "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 "Namballa HK" ],
        [ 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" ] ;
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        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Okafor S" ] ;
    dct:description "This dataset contains NMR spectra obtained for the sample -Hexyl propyl des-Br </br>date: 2020-09-18T02:19:30.000Z</br>isFt: false</br>name: Hexyl propyl des-Br /1</br>phc0: 237.0804</br>phc1: -2.758525</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: 0.00006240000000000019</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: 33</br>relaxationTime: 1</br>acquisitionTime: 0.001996800000000006</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: 2020-09-18T02:19:30.000Z</br>isFt: true</br>name: Hexyl propyl des-Br /1</br>phc0: 237.0804</br>phc1: -2.758525</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: 0.5006680157333687</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: 33</br>relaxationTime: 1</br>acquisitionTime: 0.001996800000000006</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: 2020-09-18T06:13:50.000Z</br>isFt: false</br>name: Hexyl propyl des-Br /2</br>phc0: 126.4326</br>phc1: -340.8805</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: 0.000016649999999999995</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: 4096</br>pulseSequence: zgpg</br>spectralWidth: 238.768728992791</br>numberOfPoints: 23</br>relaxationTime: 2</br>acquisitionTime: 0.00036629999999999985</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: 2020-09-18T06:13:50.000Z</br>isFt: true</br>name: Hexyl propyl des-Br /2</br>phc0: 126.4326</br>phc1: -340.8805</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: 10.853124045126863</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: 4096</br>pulseSequence: zgpg</br>spectralWidth: 238.768728992791</br>numberOfPoints: 23</br>relaxationTime: 2</br>acquisitionTime: 0.00036629999999999985</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.s103.d567" ;
    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.s103.d567#sample> ;
    dct:title "Hexyl propyl des-Br[1]" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.57992/nmrxiv.p21.s103.d567" ],
        [ 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-d567" ] ;
    dcat:landingPage <https://nmrxiv.org/D567> ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p21.s103.d567#measurement> .

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

<https://doi.org/10.57992/nmrxiv.p21.s103.d567#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.s103.d567#sample> .

<https://nmrxiv.org/D567> a foaf:Document .

<https://pubchem.ncbi.nlm.nih.gov/compound/172445429> a chebi:23367 ;
    sio:000008 [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C26H35NO4/c1-3-5-6-7-13-30-25-15-19-10-11-27-17-21-18(14-22(27)20(19)16-24(25)29)8-9-23(28)26(21)31-12-4-2/h8-9,15-16,22,28-29H,3-7,10-14,17H2,1-2H3/t22-/m0/s1" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CCCCCCOC1=C(O)C=C2C(=C1)CCN1CC3=C(OCCC)C(O)=CC=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 "425.6"^^xsd:float ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "BFYNQIVBIQGLJA-QFIPXVFZSA-N" ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C26H35NO4" ] .

<https://doi.org/10.57992/nmrxiv.p21.s103.d567#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/172445429> ;
    dct:title "evaluated sample" .