@prefix adms: <http://www.w3.org/ns/adms#> .
@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 skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

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    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus" ;
            dct:title "DCAT-AP-PLUS" ] ;
    dct:creator [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Andreas Schmidt" ] ;
    dct:description """dataset for infrared absorption spectroscopy (IR)

IR (ATR, ṽ) = 2953 (w), 2922 (m), 2853 (w), 2098 (w), 1694 (vs), 1623 (m), 1598 (w), 1582 (w), 1455 (s), 1435 (s), 1356 (w), 1329 (w), 1292 (s), 1269 (m), 1245 (w), 1191 (w), 1177 (w), 1116 (m), 1074 (s), 966 (w), 846 (vs), 820 (w), 756 (w), 718 (m), 681 (w), 635 (w), 543 (w), 431 (w) cm–1.""" ;
    dct:identifier "https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630" ;
    dct:issued "2026-09-29"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2026-09-29"^^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/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630#sample> ;
    dct:title "infrared absorption spectroscopy (IR)" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630" ],
        [ 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-xbssbialmatxml-jimjeqgwsa-n-chmo0000630" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630> ;
    dcat:theme [ a skos:Concept ;
            dct:title "http://publications.europa.eu/resource/authority/data-theme/TECH" ;
            skos:prefLabel "Science and technology" ] ;
    prov:wasGeneratedBy <https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630#measurement> .

chmo:0000630 a schema1:DefinedTerm ;
    schema1:name "infrared absorption spectroscopy" .

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

cheminf:000042 a schema1:DefinedTerm ;
    schema1:name "molecular formula" .

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

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

cheminf:000217 a schema1:DefinedTerm ;
    schema1:name "exact mass descriptor" .

<https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630#measurement> a chmo:0000630,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630#sample> .

<https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630#sample_compound> a prov:Entity ;
    dct:relation [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C30H21N5O4/c1-2-14-38-24-15-26(39-25(24)16-32-34-31)35-17-22(29(36)33-30(35)37)11-7-18-6-8-21-10-9-19-4-3-5-20-12-13-23(18)28(21)27(19)20/h1,3-6,8-10,12-13,17,24-26H,14-16H2,(H,33,36,37)/t24-,25+,26+/m0/s1" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "C#CCO[C@H]1C[C@@H](O[C@@H]1CN=[N+]=[N-])n1cc(C#Cc2ccc3c4c2ccc2c4c(cc3)ccc2)c(=O)[nH]c1=O" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChIKey" ;
            prov:value "XBSSBIALMATXML-JIMJEQGWSA-N" ],
        [ a ns1:Quantity,
                cheminf:000217 ;
            dct:title "exact mass" ;
            ns1:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ;
            ns1:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ;
            prov:value "515.51884"^^xsd:float ],
        [ a cheminf:000042,
                prov:Entity ;
            dct:title "assigned molecular formula" ;
            prov:value "C30H21N5O4" ] .

<https://www.chemotion-repository.net/inchikey/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630> a foaf:Document .

<https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630#sample> a prov:Entity ;
    dct:hasPart <https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630#sample_compound> ;
    dct:title "evaluated sample" .