@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/DPWJWFIZCPGANH-MSQJTAOTSA-N/IR> 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 "Yu-Chieh Huang" ] ;
    dct:description "dataset for infrared absorption spectroscopy (IR)" ;
    dct:identifier "https://doi.org/10.14272/DPWJWFIZCPGANH-MSQJTAOTSA-N/IR" ;
    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 "2025-12-02"^^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/DPWJWFIZCPGANH-MSQJTAOTSA-N/IR#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/DPWJWFIZCPGANH-MSQJTAOTSA-N/IR" ],
        [ 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-dpwjwfizcpganh-msqjtaotsa-n-ir" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/DPWJWFIZCPGANH-MSQJTAOTSA-N/IR> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/DPWJWFIZCPGANH-MSQJTAOTSA-N/IR#measurement> .

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

<https://doi.org/10.14272/DPWJWFIZCPGANH-MSQJTAOTSA-N/IR#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/DPWJWFIZCPGANH-MSQJTAOTSA-N/IR#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/138453439> a chebi:23367 ;
    sio:000008 [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "DPWJWFIZCPGANH-MSQJTAOTSA-N" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "2-O,3-O-dibenzyl 4-O-tert-butyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C37H36N2O6Se/c1-36(2,3)45-35(42)38-30-22-14-13-21-29(30)37(46-28-19-11-6-12-20-28)23-31(32(40)43-24-26-15-7-4-8-16-26)39(33(37)38)34(41)44-25-27-17-9-5-10-18-27/h4-22,31,33H,23-25H2,1-3H3/t31-,33-,37+/m0/s1" ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C37H36N2O6Se" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "O=C([C@@H]1C[C@@]2([C@H](N1C(=O)OCc1ccccc1)N(c1c2cccc1)C(=O)OC(C)(C)C)[Se]c1ccccc1)OCc1ccccc1" ],
        [ 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 "683.6515400000001"^^xsd:float ] .

<https://www.chemotion-repository.net/inchikey/DPWJWFIZCPGANH-MSQJTAOTSA-N/IR> a foaf:Document .

<https://doi.org/10.14272/DPWJWFIZCPGANH-MSQJTAOTSA-N/IR#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/138453439> ;
    dct:title "evaluated sample" .