@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/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630> 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 "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 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" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "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" .

<https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630#measurement> a chmo:0000630,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630#sample> .

<https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630#sample_compound> a chebi:23367 ;
    sio:000008 [ a cheminf:000113 ;
            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:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C30H21N5O4" ],
        [ 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 "515.51884"^^xsd:float ],
        [ a cheminf:000018 ;
            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 ;
            dct:title "assigned InChIKey" ;
            prov:value "XBSSBIALMATXML-JIMJEQGWSA-N" ] .

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

<https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630#sample> a sio:001378 ;
    bfo:0000051 <https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000630#sample_compound> ;
    dct:title "evaluated sample" .