@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/WEXFVPYRPFXPGE-UHFFFAOYSA-N/CHMO0001150> 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--1H correlation spectroscopy (1H-1H COSY)" ;
    dct:identifier "https://doi.org/10.14272/WEXFVPYRPFXPGE-UHFFFAOYSA-N/CHMO0001150" ;
    dct:issued "2025-08-30"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-12-03"^^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/WEXFVPYRPFXPGE-UHFFFAOYSA-N/CHMO0001150#sample> ;
    dct:title "1H--1H correlation spectroscopy (1H-1H COSY)" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/WEXFVPYRPFXPGE-UHFFFAOYSA-N/CHMO0001150" ],
        [ 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-wexfvpyrpfxpge-uhfffaoysa-n-chmo0001150" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/WEXFVPYRPFXPGE-UHFFFAOYSA-N/CHMO0001150> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/WEXFVPYRPFXPGE-UHFFFAOYSA-N/CHMO0001150#measurement> .

chmo:0001150 a schema1:DefinedTerm ;
    schema1:name "1H–1H correlation spectroscopy" .

<https://doi.org/10.14272/WEXFVPYRPFXPGE-UHFFFAOYSA-N/CHMO0001150#measurement> a chmo:0001150,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.14272/WEXFVPYRPFXPGE-UHFFFAOYSA-N/CHMO0001150#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/176528091> a chebi:23367 ;
    sio:000008 [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C80H42S20/c1-13-49(81-25-1)43-37-61(93-71(43)55-19-7-31-87-55)67-69(63-39-45(51-15-3-27-83-51)73(95-63)57-21-9-33-89-57)79(99-77(67)65-41-47(53-17-5-29-85-53)75(97-65)59-23-11-35-91-59)80-70(64-40-46(52-16-4-28-84-52)74(96-64)58-22-10-34-90-58)68(62-38-44(50-14-2-26-82-50)72(94-62)56-20-8-32-88-56)78(100-80)66-42-48(54-18-6-30-86-54)76(98-66)60-24-12-36-92-60/h1-42H" ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C80H42S20" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "2,3,4-tris(4,5-dithiophen-2-ylthiophen-2-yl)-5-[3,4,5-tris(4,5-dithiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "c1csc(c1)c1cc(sc1c1cccs1)c1c(c2cc(c(s2)c2cccs2)c2cccs2)c(sc1c1sc(c(c1c1cc(c(s1)c1cccs1)c1cccs1)c1cc(c(s1)c1cccs1)c1cccs1)c1cc(c(s1)c1cccs1)c1cccs1)c1cc(c(s1)c1cccs1)c1cccs1" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "WEXFVPYRPFXPGE-UHFFFAOYSA-N" ],
        [ 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 "1644.4894800000018"^^xsd:float ] .

<https://www.chemotion-repository.net/inchikey/WEXFVPYRPFXPGE-UHFFFAOYSA-N/CHMO0001150> a foaf:Document .

<https://doi.org/10.14272/WEXFVPYRPFXPGE-UHFFFAOYSA-N/CHMO0001150#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/176528091> ;
    dct:title "evaluated sample" .