@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/10.14272/CHHXXPGNSSAXDB-UHFFFAOYSA-N/CHMO0000485> 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 "Thorsten Bach" ] ;
    dct:description """dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS)

""" ;
    dct:identifier "https://doi.org/10.14272/CHHXXPGNSSAXDB-UHFFFAOYSA-N/CHMO0000485" ;
    dct:issued "2025-11-27"^^xsd:date ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:modified "2025-11-27"^^xsd:date ;
    dct:publisher <https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> ;
    dct:subject <https://doi.org/10.14272/CHHXXPGNSSAXDB-UHFFFAOYSA-N/CHMO0000485#sample> ;
    dct:title "high-resolution electrospray ionisation mass spectrometry (HRESIMS)" ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/CHHXXPGNSSAXDB-UHFFFAOYSA-N/CHMO0000485> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/CHHXXPGNSSAXDB-UHFFFAOYSA-N/CHMO0000485#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/10.14272/CHHXXPGNSSAXDB-UHFFFAOYSA-N/CHMO0000485#analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/CHHXXPGNSSAXDB-UHFFFAOYSA-N/CHMO0000485#spectrum> .

<https://doi.org/10.14272/CHHXXPGNSSAXDB-UHFFFAOYSA-N/CHMO0000485#sample> a chebi:59999,
        prov:Entity ;
    dct:hasPart <https://doi.org/10.14272/CHHXXPGNSSAXDB-UHFFFAOYSA-N/CHMO0000485#sample_compound> ;
    dct:relation [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "COc1cc(OC)cc(c1)c1ccccc1C1=C(C)C(=O)CC1" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C20H20O3" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "CHHXXPGNSSAXDB-UHFFFAOYSA-N" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C20H20O3/c1-13-17(8-9-20(13)21)19-7-5-4-6-18(19)14-10-15(22-2)12-16(11-14)23-3/h4-7,10-12H,8-9H2,1-3H3" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C20H20O3" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "CHHXXPGNSSAXDB-UHFFFAOYSA-N" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "COc1cc(OC)cc(c1)c1ccccc1C1=C(C)C(=O)CC1" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C20H20O3/c1-13-17(8-9-20(13)21)19-7-5-4-6-18(19)14-10-15(22-2)12-16(11-14)23-3/h4-7,10-12H,8-9H2,1-3H3" ] ;
    dct:title "evaluated sample" .

<https://doi.org/10.14272/CHHXXPGNSSAXDB-UHFFFAOYSA-N/CHMO0000485#spectrum> a chmo:0000800,
        prov:Entity .

<https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> a foaf:Organization ;
    foaf:name "Chemotion - Repository " .

<https://www.chemotion-repository.net/inchikey/CHHXXPGNSSAXDB-UHFFFAOYSA-N/CHMO0000485> a foaf:Document .

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" .