@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/VUGZDCDKCWHWCR-UHFFFAOYSA-N/CHMO0000470> 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 "Georg Manolikakes" ] ;
    dct:description """dataset for mass spectrometry (MS)

""" ;
    dct:identifier "https://doi.org/10.14272/VUGZDCDKCWHWCR-UHFFFAOYSA-N/CHMO0000470" ;
    dct:issued "2026-02-22"^^xsd:date ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:modified "2026-02-24"^^xsd:date ;
    dct:publisher <https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> ;
    dct:subject <https://doi.org/10.14272/VUGZDCDKCWHWCR-UHFFFAOYSA-N/CHMO0000470/sample> ;
    dct:title "mass spectrometry (MS)" ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/VUGZDCDKCWHWCR-UHFFFAOYSA-N/CHMO0000470> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/VUGZDCDKCWHWCR-UHFFFAOYSA-N/CHMO0000470/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:0000470 a schema1:DefinedTerm ;
    schema1:name "mass spectrometry" .

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

<https://doi.org/10.14272/VUGZDCDKCWHWCR-UHFFFAOYSA-N/CHMO0000470/analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/VUGZDCDKCWHWCR-UHFFFAOYSA-N/CHMO0000470/spectrum> .

<https://doi.org/10.14272/VUGZDCDKCWHWCR-UHFFFAOYSA-N/CHMO0000470/measurement> a chmo:0000470,
        prov:Activity .

<https://doi.org/10.14272/VUGZDCDKCWHWCR-UHFFFAOYSA-N/CHMO0000470/sample> a prov:Entity ;
    dct:relation [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C14H16FNO5S" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "COS(=O)(=O)c1cc2c(n1C(=O)OC(C)(C)C)ccc(c2)F" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "COS(=O)(=O)c1cc2c(n1C(=O)OC(C)(C)C)ccc(c2)F" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C14H16FNO5S/c1-14(2,3)21-13(17)16-11-6-5-10(15)7-9(11)8-12(16)22(18,19)20-4/h5-8H,1-4H3" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C14H16FNO5S/c1-14(2,3)21-13(17)16-11-6-5-10(15)7-9(11)8-12(16)22(18,19)20-4/h5-8H,1-4H3" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "VUGZDCDKCWHWCR-UHFFFAOYSA-N" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "VUGZDCDKCWHWCR-UHFFFAOYSA-N" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C14H16FNO5S" ] .

<https://doi.org/10.14272/VUGZDCDKCWHWCR-UHFFFAOYSA-N/CHMO0000470/spectrum> a chmo:0000800,
        prov:Entity ;
    prov:wasGeneratedBy <https://doi.org/10.14272/VUGZDCDKCWHWCR-UHFFFAOYSA-N/CHMO0000470/measurement> .

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

<https://www.chemotion-repository.net/inchikey/VUGZDCDKCWHWCR-UHFFFAOYSA-N/CHMO0000470> 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" .