@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 dcatap: <http://data.europa.eu/r5r/> .
@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#> .

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            dct:title "ChemDCAT-AP" ] ;
    dct:description "This dataset contains NMR spectra obtained for the sample -S2-2 date: 2022-05-24T20:57:14.000Z isFt: true name: S2-2/1 phc0: -203.3285 phc1: 12.51504 type: NMR Spectrum DECIM: 4170.66666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.639463351655404 isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: 1d groupDelay: 67.9881591796875 temperature: 298.1454 spectrumSize: 65536 baseFrequency: 299.962 fieldStrength: 7.045086051170646 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 26 relaxationTime: 1 acquisitionTime: 0.002606666666666666 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p69.s539.d2834" ;
    dct:issued "2025-02-03"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2026-01-03"^^xsd:date ;
    dct:publisher [ a foaf:Agent ;
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                    dct:description "http://purl.org/adms/publishertype/Academia-ScientificOrganisation" ;
                    skos:prefLabel "Academia/Scientific organisation" ] ;
            foaf:name "nmrXiv" ] ;
    dct:subject <https://doi.org/10.57992/nmrxiv.p69.s539.d2834#sample> ;
    dct:title "S2-2[1]" ;
    adms:identifier [ 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/nmrxiv-d2834" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.57992/nmrxiv.p69.s539.d2834" ] ;
    dcat:landingPage <https://nmrxiv.org/D2834> ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p69.s539.d2834#measurement> .

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

<https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode> a <http://data.europa.eu/eli/ontology#LegalResource> ;
    dct:title "Attribution-NonCommercial-ShareAlike 4.0 International" .

<https://doi.org/10.57992/nmrxiv.p69.s539.d2834#measurement> a chmo:0000593,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.57992/nmrxiv.p69.s539.d2834#sample> .

<https://nmrxiv.org/D2834> a foaf:Document .

<https://pubchem.ncbi.nlm.nih.gov/compound/79064> a chebi:23367 ;
    sio:000008 [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
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        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C16H22O11" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
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        [ a <http://purl.allotrope.org/ontologies/result#AFR_0002409> ;
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            ns1:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ;
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            prov:value "390.34"^^xsd:float ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O" ] .

<https://doi.org/10.57992/nmrxiv.p69.s539.d2834#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/79064> ;
    dct:title "evaluated sample" .

