@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix chemdcatap: <https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/> .
@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 xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.14272/QAADRPZZXHPPSN-GHRYLNIYSA-N/IR> a dcat:Dataset,
        chemdcatap:SubstanceSampleCharacterizationDataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ] ;
    dct:description """dataset for infrared absorption spectroscopy (IR)

""" ;
    dct:identifier "https://doi.org/10.14272/QAADRPZZXHPPSN-GHRYLNIYSA-N/IR" ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:publisher <https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> ;
    dct:subject <https://doi.org/10.14272/QAADRPZZXHPPSN-GHRYLNIYSA-N/IR#sample> ;
    dct:title "infrared absorption spectroscopy (IR)" ;
    prov:wasGeneratedBy <https://doi.org/10.14272/QAADRPZZXHPPSN-GHRYLNIYSA-N/IR#measurement> .

<http://id.loc.gov/vocabulary/iso639-1/en> a dct:LinguisticSystem .

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

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

<https://pubchem.ncbi.nlm.nih.gov/compound/73427292> a chebi:23367 ;
    sio:000008 [ 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 "552.8293199999999"^^xsd:float ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C23H28Cl3NO8" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "C=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@H]([C@@H]([C@H]1NC(=O)C(Cl)(Cl)Cl)OC(=O)CCC(=O)C)O" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C23H28Cl3NO8/c1-3-11-33-21-18(27-22(31)23(24,25)26)20(35-17(29)10-9-14(2)28)19(30)16(34-21)13-32-12-15-7-5-4-6-8-15/h3-8,16,18-21,30H,1,9-13H2,2H3,(H,27,31)/t16-,18-,19-,20-,21-/m1/s1" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "[(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl] 4-oxopentanoate" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "QAADRPZZXHPPSN-GHRYLNIYSA-N" ] .

<https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> a foaf:Organization ;
    foaf:name "Chemotion - Repository " .

<https://doi.org/10.14272/QAADRPZZXHPPSN-GHRYLNIYSA-N/IR#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/73427292> ;
    dct:title "evaluated sample" .