@prefix adms: . @prefix bfo: . @prefix chebi: . @prefix cheminf: . @prefix chmo: . @prefix dcat: . @prefix dcatap: . @prefix dct: . @prefix foaf: . @prefix prov: . @prefix schema1: . @prefix sio: . @prefix skos: . @prefix xsd: . a dcat:Dataset ; dcatap:applicableLegislation ; dct:conformsTo [ a dct:Standard ; dct:description "https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/" ; dct:title "ChemDCAT-AP" ] ; dct:description "This dataset contains NMR spectra obtained for the sample -KL-MDK3-145-New date: 2023-10-06T11:48:45.000Z isFt: false name: KL-MDK3-145-New/2 phc0: 82.4 phc1: 0 type: NMR FID DECIM: 1680 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00004199999999999998 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 297.9969 spectrumSize: 131072 baseFrequency: 599.75 digitalFilter: 76 fieldStrength: 14.086085434787059 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 19.8494472135723 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999998 frequencyOffset: 2818.1349999840677 originFrequency: 599.752818135 pulseStrength90: 28702.640642939146 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-10-06T11:48:45.000Z isFt: true name: KL-MDK3-145-New/2 phc0: 82.4 phc1: 0 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 2.205494134841367 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 297.9969 spectrumSize: 131072 baseFrequency: 599.75 fieldStrength: 14.086085434787059 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 19.8494472135723 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999998 frequencyOffset: 2818.1349999840677 originFrequency: 599.752818135 pulseStrength90: 28702.640642939146 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-10-06T12:14:36.000Z isFt: false name: KL-MDK3-145-New/3 phc0: 89.7 phc1: 0 type: NMR FID DECIM: 584 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.000014599999999999996 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 298.0016 spectrumSize: 262144 baseFrequency: 150.80725745 digitalFilter: 76 fieldStrength: 14.083084843414596 numberOfScans: 2048 pulseSequence: zgzrse spectralWidth: 227.06340008468 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013139999999999997 frequencyOffset: 16588.79599997931 originFrequency: 150.823846246 pulseStrength90: 20833.333333333332 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-10-06T12:14:36.000Z isFt: true name: KL-MDK3-145-New/3 phc0: 89.7 phc1: 0 type: NMR Spectrum DECIM: 584 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 25.229266676075557 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 298.0016 spectrumSize: 262144 baseFrequency: 150.80725745 fieldStrength: 14.083084843414596 numberOfScans: 2048 pulseSequence: zgzrse spectralWidth: 227.06340008468 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013139999999999997 frequencyOffset: 16588.79599997931 originFrequency: 150.823846246 pulseStrength90: 20833.333333333332 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1" ; dct:identifier "https://doi.org/10.57992/nmrxiv.p60.s403.d2062" ; dct:issued "2024-04-22"^^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 ; dct:type [ a skos:Concept ; dct:description "http://purl.org/adms/publishertype/Academia-ScientificOrganisation" ; skos:prefLabel "Academia/Scientific organisation" ] ; foaf:name "nmrXiv" ] ; dct:subject ; dct:title "KL-MDK3-145-New[2]" ; adms:identifier [ a adms:Identifier ; dct:description "The DOI of this dataset" ; dct:title "DOI" ; skos:notation "10.57992/nmrxiv.p60.s403.d2062" ], [ 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-d2062" ] ; dcat:landingPage ; prov:wasGeneratedBy . chmo:0000593 a schema1:DefinedTerm ; schema1:name "1H nuclear magnetic resonance spectroscopy" . a ; dct:title "Attribution-NonCommercial-NoDerivs 4.0 International " . a chmo:0000593, prov:Activity ; dct:description "The kind of activity/process used to generate the dataset" ; prov:used . a chebi:23367 ; sio:000008 [ a cheminf:000113 ; dct:title "assigned InChI" ; prov:value "InChI=1S/C13H14N2O6S2.K/c1-2-3-4-5-13(14-21-23(18,19)20)22-10-11-6-8-12(9-7-11)15(16)17;/h1,6-9H,3-5,10H2,(H,18,19,20);/q;+1/p-1/b14-13-;" ], [ a cheminf:000018 ; dct:title "assigned SMILES" ; prov:value "C#CCCC/C(=N/OS(=O)(=O)[O-])SCC1=CC=C([N+](=O)[O-])C=C1.[K+]" ], [ a cheminf:000059 ; dct:title "assigned InChIKey" ; prov:value "VWMVJOWFXLXIEV-HPWRNOGASA-M" ] . a foaf:Document . a sio:001378 ; bfo:0000051 ; dct:title "evaluated sample" .