@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 prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix sio: <http://semanticscience.org/resource/SIO_> .

<https://doi.org/10.57992/nmrxiv.p112.s1155.d4987> 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 -PCC9009_Schanbacher_ACBderivatives_cmp_4_CB date: 2023-09-29T09:02:22.000Z isFt: false name: PCC9009_Schanbacher_ACBderivatives_cmp_4_CB/1 phc0: -123.1527 phc1: 27.77842 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 0.00004999999999999995 isComplex: true probeName: Z168272_0003 (CP2.1 QCI 600S3 H&F-P/C/N-D-05 Z XT) experiment: null groupDelay: 67.9862518310547 temperature: 300.0031 spectrumSize: 131072 baseFrequency: 600.13 digitalFilter: 67.9862518310547 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: MF1h spectralWidth: 16.6629780387615 numberOfPoints: 4 relaxationTime: 1.3 acquisitionTime: 0.00014999999999999985 frequencyOffset: 2820.000000042455 originFrequency: 600.13282 pulseStrength90: 38284.83920367534 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 4 date: 2023-10-01T03:14:09.000Z isFt: false name: PCC9009_Schanbacher_ACBderivatives_cmp_4_CB/10 phc0: -123.1915,-46.63708 phc1: 25.0744,-180 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: DMSO dimension: 2 increment: 0.000049999999999999955 isComplex: true probeName: Z168272_0003 (CP2.1 QCI 600S3 H&F-P/C/N-D-05 Z XT) experiment: tocsy groupDelay: 67.9862518310547 temperature: 300.0014 spectrumSize: 4096,2048 baseFrequency: 600.13,600.13 digitalFilter: 67.9862518310547 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: MFdipsi2 spectralWidth: 16.6629780387615,13.8858150323012 numberOfPoints: 2 relaxationTime: 1.3 acquisitionTime: 0.000049999999999999955 frequencyOffset: 2820.000000042455,2820.000000042455 originFrequency: 600.13282,600.13282 pulseStrength90: 38284.83920367534 experimentNumber: 10 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2023-09-29T09:15:58.000Z isFt: false name: PCC9009_Schanbacher_ACBderivatives_cmp_4_CB/2 phc0: -123.1527 phc1: 27.77842 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 0.00004999999999999995 isComplex: true probeName: Z168272_0003 (CP2.1 QCI 600S3 H&F-P/C/N-D-05 Z XT) experiment: null groupDelay: 67.9862518310547 temperature: 299.9968 spectrumSize: 131072 baseFrequency: 600.13 digitalFilter: 67.9862518310547 fieldStrength: 14.095010340939984 numberOfScans: 32 pulseSequence: MF1h spectralWidth: 16.6629780387615 numberOfPoints: 4 relaxationTime: 20 acquisitionTime: 0.00014999999999999985 frequencyOffset: 2820.000000042455 originFrequency: 600.13282 pulseStrength90: 38284.83920367534 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 4 date: 2023-09-29T09:19:43.000Z isFt: false name: PCC9009_Schanbacher_ACBderivatives_cmp_4_CB/3 phc0: -21.46297,0 phc1: -7.200001,0 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,13C reverse: false,true solvent: DMSO dimension: 2 increment: 0.000049999999999999955 isComplex: true probeName: Z168272_0003 (CP2.1 QCI 600S3 H&F-P/C/N-D-05 Z XT) experiment: hmqc groupDelay: 67.9862518310547 temperature: 299.9993 spectrumSize: 4096,2048 baseFrequency: 600.13,150.902809 digitalFilter: 67.9862518310547 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: MFhmqceaf2 spectralWidth: 16.6629780387615,161.615899907689 numberOfPoints: 6 relaxationTime: 1.3 acquisitionTime: 0.0002499999999999998 frequencyOffset: 2820.000000042455,12069.526000004771 originFrequency: 600.13282,150.914878526 pulseStrength90: 38284.83920367534 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2023-09-29T09:43:33.000Z isFt: false name: PCC9009_Schanbacher_ACBderivatives_cmp_4_CB/4 phc0: 40.31067,-178.5629 phc1: 23.11897,0 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.00004999999999999995 isComplex: true probeName: Z168272_0003 (CP2.1 QCI 600S3 H&F-P/C/N-D-05 Z XT) experiment: hsqc groupDelay: 67.9862518310547 temperature: 299.9995 spectrumSize: 4096,2048 baseFrequency: 600.13,150.902809 digitalFilter: 67.9862518310547 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: MFhsqceaf2 spectralWidth: 16.6629780387615,161.615899907689 numberOfPoints: 4 relaxationTime: 1.3 acquisitionTime: 0.00014999999999999985 frequencyOffset: 2820.000000042455,12069.526000004771 originFrequency: 600.13282,150.914878526 pulseStrength90: 38284.83920367534 experimentNumber: 4 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2023-09-29T11:18:39.000Z isFt: false name: PCC9009_Schanbacher_ACBderivatives_cmp_4_CB/5 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.000049999999999999955 isComplex: true probeName: Z168272_0003 (CP2.1 QCI 600S3 H&F-P/C/N-D-05 Z XT) experiment: hmbc groupDelay: 67.9862518310547 temperature: 299.9983 spectrumSize: 4096,2048 baseFrequency: 600.13,150.902809 digitalFilter: 67.9862518310547 fieldStrength: 14.095010340939984 numberOfScans: 32 pulseSequence: MFhmbceaf2 spectralWidth: 16.6629780387615,207.066694592838 numberOfPoints: 6 relaxationTime: 1.3 acquisitionTime: 0.0002499999999999998 frequencyOffset: 2820.000000042455,14749.526000002788 originFrequency: 600.13282,150.917558526 pulseStrength90: 38284.83920367534 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4 date: 2023-09-30T16:50:49.000Z isFt: false name: PCC9009_Schanbacher_ACBderivatives_cmp_4_CB/6 phc0: 4.062782 phc1: 154 type: NMR FID DECIM: 560 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 13C reverse: false solvent: DMSO dimension: 1 increment: 0.000014000000000000027 isComplex: true probeName: Z168272_0003 (CP2.1 QCI 600S3 H&F-P/C/N-D-05 Z XT) experiment: null groupDelay: 67.9910888671875 temperature: 300.0018 spectrumSize: 131072 baseFrequency: 150.902809 digitalFilter: 67.9910888671875 fieldStrength: 14.092007892665164 numberOfScans: 12288 pulseSequence: MFhetero1d spectralWidth: 236.647651706503 numberOfPoints: 47 relaxationTime: 2.5 acquisitionTime: 0.0006440000000000012 frequencyOffset: 14749.052000013307 originFrequency: 150.917558052 pulseStrength90: 37037.03703703704 experimentNumber: 6 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-09-30T16:51:42.000Z isFt: false name: PCC9009_Schanbacher_ACBderivatives_cmp_4_CB/7 phc0: 57.75191,-92.11254 phc1: 23.42428,-180 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: DMSO dimension: 2 increment: 0.000049999999999999955 isComplex: true probeName: Z168272_0003 (CP2.1 QCI 600S3 H&F-P/C/N-D-05 Z XT) experiment: cosy groupDelay: 67.9862518310547 temperature: 299.9992 spectrumSize: 4096,2048 baseFrequency: 600.13,600.13 digitalFilter: 67.9862518310547 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: MFclipcosy spectralWidth: 16.6629780387615,13.8858150323012 numberOfPoints: 2 relaxationTime: 1.3 acquisitionTime: 0.000049999999999999955 frequencyOffset: 2820.000000042455,2820.000000042455 originFrequency: 600.13282,600.13282 pulseStrength90: 38284.83920367534 experimentNumber: 7 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2023-09-30T20:30:27.000Z isFt: false name: PCC9009_Schanbacher_ACBderivatives_cmp_4_CB/8 phc0: -21.46297,0 phc1: -7.200001,0 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.000049999999999999955 isComplex: true probeName: Z168272_0003 (CP2.1 QCI 600S3 H&F-P/C/N-D-05 Z XT) experiment: hsqc groupDelay: 67.9862518310547 temperature: 300.0012 spectrumSize: 4096,2048 baseFrequency: 600.13,150.902809 digitalFilter: 67.9862518310547 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: MFhsqceaclipcosyf2 spectralWidth: 16.6629780387615,161.615899907689 numberOfPoints: 2 relaxationTime: 1.3 acquisitionTime: 0.000049999999999999955 frequencyOffset: 2820.000000042455,12069.526000004771 originFrequency: 600.13282,150.914878526 pulseStrength90: 38284.83920367534 experimentNumber: 8 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2023-09-30T23:49:29.000Z isFt: false name: PCC9009_Schanbacher_ACBderivatives_cmp_4_CB/9 phc0: -21.8962,-175.8239 phc1: -12.34823,0 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.000049999999999999955 isComplex: true probeName: Z168272_0003 (CP2.1 QCI 600S3 H&F-P/C/N-D-05 Z XT) experiment: hsqc groupDelay: 67.9862518310547 temperature: 299.9984 spectrumSize: 4096,2048 baseFrequency: 600.13,150.902809 digitalFilter: 67.9862518310547 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: MFhsqceadipf2 spectralWidth: 16.6629780387615,161.615899907689 numberOfPoints: 2 relaxationTime: 1.3 acquisitionTime: 0.000049999999999999955 frequencyOffset: 2820.000000042455,12069.526000004771 originFrequency: 600.13282,150.914878526 pulseStrength90: 38284.83920367534 experimentNumber: 9 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p112.s1155.d4987" ;
    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.p112.s1155.d4987#sample> ;
    dct:title "PCC9009_Schanbacher_ACBderivatives_cmp_4_CB[5]" ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p112.s1155.d4987#measurement> .

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

chmo:0000601 a schema1:DefinedTerm ;
    schema1:name "heteronuclear multiple bond coherence" .

<https://doi.org/10.57992/nmrxiv.p112.s1155.d4987#measurement> a chmo:0000601,
        prov:Activity ;
    prov:used <https://doi.org/10.57992/nmrxiv.p112.s1155.d4987#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/6437843> a chebi:23367 ;
    sio:000008 [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C23H23ClO6/c1-13(2)23(26)17(8-15-9-18(24)21-19(10-15)28-12-29-21)22(25)30-20(23)11-14-4-6-16(27-3)7-5-14/h4-7,9-11,13,17,26H,8,12H2,1-3H3/b20-11-/t17-,23+/m0/s1" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "YYPUQBCQRSMSKU-YLBRSAIOSA-N" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "COC1=CC=C(/C=C2\\OC(=O)[C@H](CC3=CC4=C(OCO4)C(Cl)=C3)[C@]2(O)C(C)C)C=C1" ] .

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

<https://doi.org/10.57992/nmrxiv.p112.s1155.d4987#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/6437843> ;
    dct:title "evaluated sample" .