@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 prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.14272/LZLBFGNMDBPDEG-UHFFFAOYSA-L/CHMO0000630> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ],
        [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ] ;
    dct:creator [ a foaf:Agent ;
            foaf:name "Lukas Langer" ] ;
    dct:description """dataset for infrared absorption spectroscopy (IR)

""" ;
    dct:identifier "https://doi.org/10.14272/LZLBFGNMDBPDEG-UHFFFAOYSA-L/CHMO0000630" ;
    dct:issued "2025-03-08"^^xsd:date ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:modified "2025-12-03"^^xsd:date ;
    dct:publisher <https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> ;
    dct:subject <https://doi.org/10.14272/LZLBFGNMDBPDEG-UHFFFAOYSA-L/CHMO0000630/sample> ;
    dct:title "infrared absorption spectroscopy (IR)" ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/LZLBFGNMDBPDEG-UHFFFAOYSA-L/CHMO0000630> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/LZLBFGNMDBPDEG-UHFFFAOYSA-L/CHMO0000630/analysis> .

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

<http://purl.allotrope.org/ontologies/process#AFP_0003618> a schema1:DefinedTerm ;
    schema1:name "peak identification" .

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

chmo:0000800 a schema1:DefinedTerm ;
    schema1:name "spectrum" .

<https://doi.org/10.14272/LZLBFGNMDBPDEG-UHFFFAOYSA-L/CHMO0000630/analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/LZLBFGNMDBPDEG-UHFFFAOYSA-L/CHMO0000630/spectrum> .

<https://doi.org/10.14272/LZLBFGNMDBPDEG-UHFFFAOYSA-L/CHMO0000630/measurement> a chmo:0000630,
        prov:Activity .

<https://doi.org/10.14272/LZLBFGNMDBPDEG-UHFFFAOYSA-L/CHMO0000630/sample> a prov:Entity ;
    dct:relation [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C80H32F24N12O4Zn" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C80H34F24N12O4.Zn/c81-73(82,83)37-13-33(14-38(21-37)74(84,85)86)45-9-11-47(35-17-41(77(93,94)95)23-42(18-35)78(96,97)98)59-57(45)67-111-63-49-25-53-54(106-61(105-53)29-1-5-31(6-2-29)71(117)118)26-50(49)64(109-63)112-68-58-46(34-15-39(75(87,88)89)22-40(16-34)76(90,91)92)10-12-48(36-19-43(79(99,100)101)24-44(20-36)80(102,103)104)60(58)70(116-68)114-66-52-28-56-55(27-51(52)65(110-66)113-69(59)115-67)107-62(108-56)30-3-7-32(8-4-30)72(119)120;/h1-28H,(H6,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "OC(=O)c1ccc(cc1)c1nc2c([nH]1)cc1c(c2)C2=N/C/1=N\\c1c3c(ccc(c3c3n1[Zn]n1/c(=N\\2)/c2c(ccc(c2/c/1=N/C1=N/C(=N\\3)/c2c1cc1c(c2)nc([nH]1)c1ccc(cc1)C(=O)O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
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            dct:title "assigned InChi" ;
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                prov:Entity ;
            dct:title "assigned InChiKey" ;
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        [ a cheminf:000018,
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            dct:title "assigned SMILES" ;
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        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "C80H32F24N12O4Zn" ] .

<https://doi.org/10.14272/LZLBFGNMDBPDEG-UHFFFAOYSA-L/CHMO0000630/spectrum> a chmo:0000800,
        prov:Entity ;
    prov:wasGeneratedBy <https://doi.org/10.14272/LZLBFGNMDBPDEG-UHFFFAOYSA-L/CHMO0000630/measurement> .

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

<https://www.chemotion-repository.net/inchikey/LZLBFGNMDBPDEG-UHFFFAOYSA-L/CHMO0000630> a foaf:Document .

cheminf:000018 a schema1:DefinedTerm ;
    schema1:name "SMILES" .

cheminf:000037 a schema1:DefinedTerm ;
    schema1:name "IUPACChemicalFormula" .

cheminf:000059 a schema1:DefinedTerm ;
    schema1:name "InChiKey" .

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