@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 "Steven Susanto" ] ;
    dct:description "dataset for infrared absorption spectroscopy (IR)" ;
    dct:identifier "https://doi.org/10.14272/LBBYPGBSROMMJI-UHFFFAOYSA-N/IR.1" ;
    dct:issued "2024-09-06"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-12-02"^^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/LBBYPGBSROMMJI-UHFFFAOYSA-N/IR.1#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-lbbypgbsrommji-uhfffaoysa-n-ir-1" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/LBBYPGBSROMMJI-UHFFFAOYSA-N/IR.1" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/LBBYPGBSROMMJI-UHFFFAOYSA-N/IR.1> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/LBBYPGBSROMMJI-UHFFFAOYSA-N/IR.1#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:000107 a schema1:DefinedTerm ;
    schema1:name "IUPAC name" .

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

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

<https://doi.org/10.14272/LBBYPGBSROMMJI-UHFFFAOYSA-N/IR.1#measurement> a chmo:0000630,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/LBBYPGBSROMMJI-UHFFFAOYSA-N/IR.1#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/92042812> a prov:Entity ;
    dct:relation [ a cheminf:000107,
                prov:Entity ;
            dct:title "assigned IUPAC name" ;
            prov:value "N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]butanamide" ],
        [ 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 "581.5724191999998"^^xsd:float ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "O=C(NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCCn1c(SCCOc2ccccc2)nc2c1cccc2" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C28H25F6N3O2S/c29-27(30,31)20-15-19(16-21(17-20)28(32,33)34)18-35-25(38)11-6-12-37-24-10-5-4-9-23(24)36-26(37)40-14-13-39-22-7-2-1-3-8-22/h1-5,7-10,15-17H,6,11-14,18H2,(H,35,38)" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChIKey" ;
            prov:value "LBBYPGBSROMMJI-UHFFFAOYSA-N" ],
        [ a cheminf:000042,
                prov:Entity ;
            dct:title "assigned molecular formula" ;
            prov:value "C28H25F6N3O2S" ] .

<https://www.chemotion-repository.net/inchikey/LBBYPGBSROMMJI-UHFFFAOYSA-N/IR.1> a foaf:Document .

<https://doi.org/10.14272/LBBYPGBSROMMJI-UHFFFAOYSA-N/IR.1#sample> a prov:Entity ;
    dct:hasPart <https://pubchem.ncbi.nlm.nih.gov/compound/92042812> ;
    dct:title "evaluated sample" .