@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/LTEOUFVIFFOKHL-UHFFFAOYSA-N/CHMO0000593> 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 "Peter Bäuerle" ] ;
    dct:description "dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)" ;
    dct:identifier "https://doi.org/10.14272/LTEOUFVIFFOKHL-UHFFFAOYSA-N/CHMO0000593" ;
    dct:issued "2025-11-20"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-11-23"^^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/LTEOUFVIFFOKHL-UHFFFAOYSA-N/CHMO0000593#sample> ;
    dct:title "1H nuclear magnetic resonance spectroscopy (1H NMR)" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/LTEOUFVIFFOKHL-UHFFFAOYSA-N/CHMO0000593" ],
        [ 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-lteoufviffokhl-uhfffaoysa-n-chmo0000593" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/LTEOUFVIFFOKHL-UHFFFAOYSA-N/CHMO0000593> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/LTEOUFVIFFOKHL-UHFFFAOYSA-N/CHMO0000593#measurement> .

chmo:0000593 a schema1:DefinedTerm ;
    schema1:name "1H nuclear magnetic resonance spectroscopy" .

<https://doi.org/10.14272/LTEOUFVIFFOKHL-UHFFFAOYSA-N/CHMO0000593#measurement> a chmo:0000593,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.14272/LTEOUFVIFFOKHL-UHFFFAOYSA-N/CHMO0000593#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/177693369> a chebi:23367 ;
    sio:000008 [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "LTEOUFVIFFOKHL-UHFFFAOYSA-N" ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C76H86I2N2S8" ],
        [ 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 "1537.8383800000017"^^xsd:float ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CCCCc1cc(sc1c1cc(c(s1)c1sc(cc1CCCC)c1sc(cc1CCCC)I)CCCC)c1ccc2c(n1)c1nc(ccc1cc2)c1cc(c(s1)c1cc(c(s1)c1sc(cc1CCCC)c1sc(cc1CCCC)I)CCCC)CCCC" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C76H86I2N2S8/c1-9-17-25-49-39-59(81-69(49)61-41-51(27-19-11-3)73(83-61)75-53(29-21-13-5)43-63(85-75)71-55(31-23-15-7)45-65(77)87-71)57-37-35-47-33-34-48-36-38-58(80-68(48)67(47)79-57)60-40-50(26-18-10-2)70(82-60)62-42-52(28-20-12-4)74(84-62)76-54(30-22-14-6)44-64(86-76)72-56(32-24-16-8)46-66(78)88-72/h33-46H,9-32H2,1-8H3" ] .

<https://www.chemotion-repository.net/inchikey/LTEOUFVIFFOKHL-UHFFFAOYSA-N/CHMO0000593> a foaf:Document .

<https://doi.org/10.14272/LTEOUFVIFFOKHL-UHFFFAOYSA-N/CHMO0000593#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/177693369> ;
    dct:title "evaluated sample" .