@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/10.14272/NNQKMYYBCPGPGY-UHFFFAOYSA-N/CHMO0000763> 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 "Mareen Stahlberger" ] ;
    dct:description "dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)" ;
    dct:identifier "https://doi.org/10.14272/NNQKMYYBCPGPGY-UHFFFAOYSA-N/CHMO0000763" ;
    dct:issued "2024-09-07"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-12-03"^^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 "Chemotion - Repository " ] ;
    dct:subject <https://doi.org/10.14272/NNQKMYYBCPGPGY-UHFFFAOYSA-N/CHMO0000763#sample> ;
    dct:title "attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)" ;
    adms:identifier [ 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/10-14272-nnqkmyybcpgpgy-uhfffaoysa-n-chmo0000763" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/NNQKMYYBCPGPGY-UHFFFAOYSA-N/CHMO0000763" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/NNQKMYYBCPGPGY-UHFFFAOYSA-N/CHMO0000763> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/NNQKMYYBCPGPGY-UHFFFAOYSA-N/CHMO0000763#measurement> .

chmo:0000763 a schema1:DefinedTerm ;
    schema1:name "attenuated total reflectance Fourier transform infrared spectroscopy" .

<https://doi.org/10.14272/NNQKMYYBCPGPGY-UHFFFAOYSA-N/CHMO0000763#measurement> a chmo:0000763,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.14272/NNQKMYYBCPGPGY-UHFFFAOYSA-N/CHMO0000763#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/163197174> a chebi:23367 ;
    sio:000008 [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "NNQKMYYBCPGPGY-UHFFFAOYSA-N" ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C17H16N4" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CC(Nc1nc2c(c3c1cccc3)nc1n2cccc1)C" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C17H16N4/c1-11(2)18-16-13-8-4-3-7-12(13)15-17(20-16)21-10-6-5-9-14(21)19-15/h3-11H,1-2H3,(H,18,20)" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "N-propan-2-yl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-amine" ],
        [ 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 "276.33573999999993"^^xsd:float ] .

<https://www.chemotion-repository.net/inchikey/NNQKMYYBCPGPGY-UHFFFAOYSA-N/CHMO0000763> a foaf:Document .

<https://doi.org/10.14272/NNQKMYYBCPGPGY-UHFFFAOYSA-N/CHMO0000763#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/163197174> ;
    dct:title "evaluated sample" .