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

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    dct:creator [ a foaf:Agent ;
            foaf:name "Toni Ditfe, Eileen Bette, Haider N. Sultani, Alexander Otto, Ludger A. Wessjohann, Norbert Arnold, Bernhard Westermann" ] ;
    dct:description "This dataset contains NMR spectra obtained for the sample -13a_Varian name: 13a_HEE300_S1A_20140213_01.13C.fid phc0: 55.1208423117 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.532775371 spectralWidth: 248.67512020573918 numberOfPoints: 32768 frequencyOffset: 11059.728999995856 originFrequency: 100.5438351 name: 13a_HEE300_S1A_20140213_01.1H.fid phc0: -77.3280721211 isFid: true nucleus: 1H solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 399.811874847 spectralWidth: 17.968220800668156 numberOfPoints: 16384 frequencyOffset: 2801.0529999846767 originFrequency: 399.8146759 name: 13a_HEE300_S1A_20140213_01.dept.fid phc0: -44.5 isFid: true nucleus: 13C solvent: cdcl3 dimension: 1 isComplex: true temperature: 25 baseFrequency: 100.532775371 spectralWidth: 248.67512020573918 numberOfPoints: 32768 frequencyOffset: 11059.728999995856 originFrequency: 100.5438351" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p57.s371.d1931" ;
    dct:issued "2024-05-15"^^xsd:date ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:modified "2026-01-03"^^xsd:date ;
    dct:publisher <https://search.nfdi4chem.de/organization/14e443f8-70e7-497d-9785-3727d79901ab> ;
    dct:subject <https://doi.org/10.57992/nmrxiv.p57.s371.d1931#sample> ;
    dct:title "13a_Varian[13a_HEE300_S1A_20140213_01.dept.fid]" ;
    dcat:landingPage <https://nmrxiv.org/D1931> ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p57.s371.d1931#analysis> .

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    schema1:name "peak identification" .

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

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    prov:used <https://doi.org/10.57992/nmrxiv.p57.s371.d1931#spectrum> .

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        prov:Entity ;
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            dct:title "assigned SMILES" ;
            prov:value "CCCCCCCC[C@]1(O)C(=O)C=C[C@@H]1OC(C)(C)C" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "TUCAXGNMUKBIKE-RDJZCZTQSA-N" ],
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                prov:Entity ;
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            prov:value "CCCCCCCC[C@]1(O)C(=O)C=C[C@@H]1OC(C)(C)C" ],
        [ a cheminf:000037,
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            dct:title "assigned InChiKey" ;
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        [ a cheminf:000113,
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            prov:value "InChI=1S/C17H30O3/c1-5-6-7-8-9-10-13-17(19)14(18)11-12-15(17)20-16(2,3)4/h11-12,15,19H,5-10,13H2,1-4H3/t15-,17-/m0/s1" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C17H30O3/c1-5-6-7-8-9-10-13-17(19)14(18)11-12-15(17)20-16(2,3)4/h11-12,15,19H,5-10,13H2,1-4H3/t15-,17-/m0/s1" ] ;
    dct:title "evaluated sample" .

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cheminf:000059 a schema1:DefinedTerm ;
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cheminf:000113 a schema1:DefinedTerm ;
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