@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix chemdcatap: <https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/> .
@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 xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.57992/nmrxiv.p78.s618.d3275> a dcat:Dataset,
        chemdcatap:SubstanceSampleCharacterizationDataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ] ;
    dct:description "This dataset contains NMR spectra obtained for the sample -SI_Outreach_4_2F_column_lime_05302024 date: 2024-05-30T22:43:13.000Z isFt: true name: SI_Outreach_4_2F_column_lime_05302024/1 phc0: -27.12051 phc1: 38.23616 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 4.998669471131275 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1505 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.00020000000000017524 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p78.s618.d3275" ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:publisher <https://search.nfdi4chem.de/organization/14e443f8-70e7-497d-9785-3727d79901ab> ;
    dct:subject <https://doi.org/10.57992/nmrxiv.p78.s618.d3275#sample> ;
    dct:title "SI_Outreach_4_2F_column_lime_05302024[1]" ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p78.s618.d3275#measurement> .

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

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

<https://doi.org/10.57992/nmrxiv.p78.s618.d3275#measurement> a chmo:0000593,
        prov:Activity ;
    prov:used <https://doi.org/10.57992/nmrxiv.p78.s618.d3275#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/5471349> a chebi:23367 ;
    sio:000008 [ 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 "338.4"^^xsd:float ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CC(C)=CCC/C(C)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "DBMJZOMNXBSRED-OQLLNIDSSA-N" ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C21H22O4" ] .

<https://search.nfdi4chem.de/organization/14e443f8-70e7-497d-9785-3727d79901ab> a foaf:Organization ;
    foaf:name "nmrXiv" .

<https://doi.org/10.57992/nmrxiv.p78.s618.d3275#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/5471349> ;
    dct:title "evaluated sample" .