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

<https://doi.org/10.57992/nmrxiv.p5.s38.d85> 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 "Dose B, Niehs SP, Scherlach K, Shahda S, Flórez LV, Kaltenpoth M, Hertweck C." ] ;
    dct:description "6NSN054" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p5.s38.d85" ;
    dct:issued "2024-04-22"^^xsd:date ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:modified "2025-02-03"^^xsd:date ;
    dct:publisher <https://search.nfdi4chem.de/organization/14e443f8-70e7-497d-9785-3727d79901ab> ;
    dct:subject <https://doi.org/10.57992/nmrxiv.p5.s38.d85#sample> ;
    dct:title "6NSN054.1d" ;
    dcat:landingPage <https://nmrxiv.org/D85> ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p5.s38.d85#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:0000593 a schema1:DefinedTerm ;
    schema1:name "1H nuclear magnetic resonance spectroscopy" .

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

<https://doi.org/10.57992/nmrxiv.p5.s38.d85#analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://doi.org/10.57992/nmrxiv.p5.s38.d85#spectrum> .

<https://doi.org/10.57992/nmrxiv.p5.s38.d85#measurement> a chmo:0000593,
        prov:Activity .

<https://doi.org/10.57992/nmrxiv.p5.s38.d85#sample> a chebi:59999,
        prov:Entity ;
    dct:hasPart <https://doi.org/10.57992/nmrxiv.p5.s38.d85#sample_compound> ;
    dct:relation [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "SPOBXRRALUNUHR-UHFFFAOYSA-N" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "SPOBXRRALUNUHR-UHFFFAOYSA-N" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CC1OC(OC2=CC=C(C=CN=C=S)C=C2)C(O)C(O)C1O" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "not available" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "not available" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C15H17NO5S/c1-9-12(17)13(18)14(19)15(20-9)21-11-4-2-10(3-5-11)6-7-16-8-22/h2-7,9,12-15,17-19H,1H3" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CC1OC(OC2=CC=C(C=CN=C=S)C=C2)C(O)C(O)C1O" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C15H17NO5S/c1-9-12(17)13(18)14(19)15(20-9)21-11-4-2-10(3-5-11)6-7-16-8-22/h2-7,9,12-15,17-19H,1H3" ] ;
    dct:title "evaluated sample" .

<https://doi.org/10.57992/nmrxiv.p5.s38.d85#spectrum> a chmo:0000800,
        prov:Entity ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p5.s38.d85#measurement> .

<https://nmrxiv.org/D85> 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" .