@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 xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.57992/nmrxiv.p57.s377.d1947> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ],
        [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ] ;
    dct:creator [ a foaf:Agent ;
            foaf:name "Toni Ditfe, Eileen Bette, Haider N. Sultani, Alexander Otto, Ludger A. Wessjohann, Norbert Arnold, Bernhard Westermann" ] ;
    dct:description "This dataset contains NMR spectra obtained for the sample -6c_Varian name: 6c_HEE230_20131114_03.13C.fid phc0: 116.789904056 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.532776699 spectralWidth: 248.6751169208348 numberOfPoints: 32768 frequencyOffset: 11058.400999999663 originFrequency: 100.5438351 name: 6c_HEE230_20131114_03.1H.fid phc0: 35.0898289174 isFid: true nucleus: 1H solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 399.81187378 spectralWidth: 17.96822084862094 numberOfPoints: 16384 frequencyOffset: 2802.1200000125646 originFrequency: 399.8146759 name: 6c_HEE230_20131114_03.dept.fid phc0: 24.3967391304 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.532776699 spectralWidth: 248.6751169208348 numberOfPoints: 32768 frequencyOffset: 11058.400999999663 originFrequency: 100.5438351" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p57.s377.d1947" ;
    dct:issued "2024-05-15"^^xsd:date ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:modified "2025-12-06"^^xsd:date ;
    dct:publisher <https://search.nfdi4chem.de/organization/14e443f8-70e7-497d-9785-3727d79901ab> ;
    dct:subject <https://doi.org/10.57992/nmrxiv.p57.s377.d1947/sample> ;
    dct:title "6c_Varian[6c_HEE230_20131114_03.13C.fid]" ;
    dcat:landingPage <https://nmrxiv.org/D1947> ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p57.s377.d1947/analysis> .

<http://id.loc.gov/vocabulary/iso639-1/en> a dct:LinguisticSystem .

<http://purl.allotrope.org/ontologies/process#AFP_0003618> a schema1:DefinedTerm ;
    schema1:name "peak identification" .

chmo:0000800 a schema1:DefinedTerm ;
    schema1:name "spectrum" .

<https://doi.org/10.57992/nmrxiv.p57.s377.d1947/analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://doi.org/10.57992/nmrxiv.p57.s377.d1947/spectrum> .

<https://doi.org/10.57992/nmrxiv.p57.s377.d1947/sample> a prov:Entity ;
    dct:relation [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CCCCCCCCCCCCC(=O)C1=CC=CO1" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "AUBNJEAJFRJWQJ-UHFFFAOYSA-N" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-13-16(18)17-14-12-15-19-17/h12,14-15H,2-11,13H2,1H3" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CCCCCCCCCCCCC(=O)C1=CC=CO1" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-13-16(18)17-14-12-15-19-17/h12,14-15H,2-11,13H2,1H3" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C17H28O2" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "AUBNJEAJFRJWQJ-UHFFFAOYSA-N" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C17H28O2" ] .

<https://doi.org/10.57992/nmrxiv.p57.s377.d1947/spectrum> a chmo:0000800,
        prov:Entity .

<https://nmrxiv.org/D1947> a foaf:Document .

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

cheminf:000018 a schema1:DefinedTerm ;
    schema1:name "SMILES" .

cheminf:000037 a schema1:DefinedTerm ;
    schema1:name "IUPACChemicalFormula" .

cheminf:000059 a schema1:DefinedTerm ;
    schema1:name "InChiKey" .

cheminf:000113 a schema1:DefinedTerm ;
    schema1:name "InChi" .

