cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.57992/nmrxiv.p146.s1446
title: 1a (mixture)

description: This dataset contains NMR spectra obtained for the sample -1a date: 2024-07-13T11:28:17.000Z isFt: true name: 1a/0 phc0: -27.31225 phc1: 61.4833 type: NMR Spectrum DECIM: 832 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 26.53943439305978 isComplex: true probeName: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) experiment: 1d groupDelay: 67.9839324951172 temperature: 299.9971 spectrumSize: 32768 baseFrequency: 100.63037 fieldStrength: 9.397333142299662 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 238.854909537538 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0001872000000002808 frequencyOffset: 10063.076999998088 originFrequency: 100.640433077 pulseStrength90: 25510.20408163265 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-07-13T10:28:08.000Z isFt: true name: 1a/0 phc0: 78.03385 phc1: -11.11418 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 2.2832010178864888 isComplex: true probeName: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) experiment: 1d groupDelay: 76 temperature: 299.9985 spectrumSize: 65536 baseFrequency: 400.2 fieldStrength: 9.399335374742444 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.5488091609784 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0005472000000000004 frequencyOffset: 2471.3988220241845 originFrequency: 400.202471398822 pulseStrength90: 20491.803278688527 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1
DOI: 10.57992/nmrxiv.p146.s1446.d6346
title: 1a (mixture)[13C NMR]

description: 13C NMR
DOI: 10.57992/nmrxiv.p146.s1446.d6347
title: 1a (mixture)[1H NMR]

description: 1H NMR
DOI: 10.57992/nmrxiv.p146.s1450
title: 2o

description: This dataset contains NMR spectra obtained for the sample -2o Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 300.0016 Observed Frequency: 100.63037 Magnetic Field Strength: 9.397903774194397 Number of Scans: 1024 NMR Pulse Sequence: zgpg30 Spectral Width: 238.854909537538 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 100.640433077 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 299.9988 Observed Frequency: 400.2 Magnetic Field Strength: 9.399335353216285 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 20.5488091609784 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 400.202471398822
DOI: 10.57992/nmrxiv.p146.s1450.d6355
title: 2o[13C NMR]

description: 13C NMR
DOI: 10.57992/nmrxiv.p146.s1443
title: 1m (Z)

description: This dataset contains NMR spectra obtained for the sample -1m (Z) Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 300.0031 Observed Frequency: 100.63037 Magnetic Field Strength: 9.397903774194397 Number of Scans: 1024 NMR Pulse Sequence: zgpg30 Spectral Width: 238.854909537538 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 100.640433077 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 300.0009 Observed Frequency: 400.2 Magnetic Field Strength: 9.399335353216285 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 20.5488091609784 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 400.202471398822
DOI: 10.57992/nmrxiv.p146.s1443.d6340
title: 1m (Z)[13C NMR]

description: 13C NMR
DOI: 10.57992/nmrxiv.p146.s1450.d6356
title: 2o[1H NMR]

description: 1H NMR
DOI: 10.57992/nmrxiv.p146.s1419
title: 1n (E)

description: This dataset contains NMR spectra obtained for the sample -1n (E) Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/0621 NMR Pulse Sequence: 1d Temperature: 296.0654 Observed Frequency: 100.63037 Magnetic Field Strength: 9.397903774194397 Number of Scans: 1200 NMR Pulse Sequence: zgpg30 Spectral Width: 282.280252163734 Number of Data Points: 32768 Relaxation Delay: 1 Observed Frequency: 100.641439460712 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: 5 mm PABBO BB/19F-1H/D Z-GRD Z108618/0621 NMR Pulse Sequence: 1d Temperature: 294.6194 Observed Frequency: 400.2 Magnetic Field Strength: 9.399335353216285 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 20.0219201303995 Number of Data Points: 32768 Relaxation Delay: 1 Observed Frequency: 400.2024012
DOI: 10.57992/nmrxiv.p146.s1419.d6294
title: 1n (E)[13C NMR]

description: 13C NMR
DOI: 10.57992/nmrxiv.p146.s1443.d6341
title: 1m (Z)[1H NMR]

description: 1H NMR
DOI: 10.57992/nmrxiv.p146.s1419.d6295
title: 1n (E)[1H NMR]

description: 1H NMR
DOI: 10.57992/nmrxiv.p146.s1468
title: 2m'

description: This dataset contains NMR spectra obtained for the sample -2m' Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 299.9995 Observed Frequency: 100.63037 Magnetic Field Strength: 9.397903774194397 Number of Scans: 1024 NMR Pulse Sequence: zgpg30 Spectral Width: 238.854909537538 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 100.640433077 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 299.9988 Observed Frequency: 400.2 Magnetic Field Strength: 9.399335353216285 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 20.5488091609784 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 400.202471398822
DOI: 10.57992/nmrxiv.p146.s1437
title: 1b (E)

description: This dataset contains NMR spectra obtained for the sample -1b (E) date: 2024-07-13T17:14:56.000Z isFt: true name: 1b (E)/0 phc0: -29.61231 phc1: 66.85037 type: NMR Spectrum DECIM: 832 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 26.53943439305978 isComplex: true probeName: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) experiment: 1d groupDelay: 67.9839324951172 temperature: 299.9971 spectrumSize: 32768 baseFrequency: 100.63037 fieldStrength: 9.397333142299662 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 238.854909537538 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0001872000000002808 frequencyOffset: 10063.076999998088 originFrequency: 100.640433077 pulseStrength90: 25510.20408163265 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-07-13T16:14:45.000Z isFt: true name: 1b (E)/0 phc0: -111.7629 phc1: -4.152077 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 2.2832010178864888 isComplex: true probeName: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) experiment: 1d groupDelay: 76 temperature: 299.9978 spectrumSize: 65536 baseFrequency: 400.2 fieldStrength: 9.399335374742444 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.5488091609784 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0005472000000000004 frequencyOffset: 2471.3988220241845 originFrequency: 400.202471398822 pulseStrength90: 20491.803278688527 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1
DOI: 10.57992/nmrxiv.p146.s1468.d6392
title: 2m'[13 NMR]

description: 13 NMR
DOI: 10.57992/nmrxiv.p146.s1468.d6393
title: 2m'[1H NMR]

description: 1H NMR
DOI: 10.57992/nmrxiv.p146.s1437.d6329
title: 1b (E)[13C NMR]

description: 13C NMR
DOI: 10.57992/nmrxiv.p146.s1437.d6330
title: 1b (E)[1H NMR]

description: 1H NMR
DOI: 10.57992/nmrxiv.p146.s1466
title: 2d

description: This dataset contains NMR spectra obtained for the sample -2d Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 300.006 Observed Frequency: 100.63037 Magnetic Field Strength: 9.397903774194397 Number of Scans: 1024 NMR Pulse Sequence: zgpg30 Spectral Width: 238.854909537538 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 100.640433077 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 300.0002 Observed Frequency: 400.2 Magnetic Field Strength: 9.399335353216285 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 20.5488091609784 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 400.202471398822
DOI: 10.57992/nmrxiv.p146.s1452
title: 1k (E)

description: This dataset contains NMR spectra obtained for the sample -1k (E) Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 299.9962 Observed Frequency: 100.63037 Magnetic Field Strength: 9.397903774194397 Number of Scans: 1024 NMR Pulse Sequence: zgpg30 Spectral Width: 238.854909537538 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 100.640433077 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 299.9998 Observed Frequency: 400.2 Magnetic Field Strength: 9.399335353216285 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 20.5488091609784 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 400.202471398822
DOI: 10.57992/nmrxiv.p146.s1466.d6388
title: 2d[13C NMR]

description: 13C NMR
DOI: 10.57992/nmrxiv.p146.s1466.d6389
title: 2d[1H NMR]

description: 1H NMR
DOI: 10.57992/nmrxiv.p146.s1441
title: 1o (E)

description: This dataset contains NMR spectra obtained for the sample -1o (E) Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 300.003 Observed Frequency: 100.63037 Magnetic Field Strength: 9.397903774194397 Number of Scans: 1024 NMR Pulse Sequence: zgpg30 Spectral Width: 238.854909537538 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 100.640433077 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 300.0002 Observed Frequency: 400.2 Magnetic Field Strength: 9.399335353216285 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 20.5488091609784 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 400.202471398822
DOI: 10.57992/nmrxiv.p146.s1452.d6359
title: 1k (E)[13C NMR]

description: 13C NMR
DOI: 10.57992/nmrxiv.p146.s1452.d6360
title: 1k (E)[1H NMR]

description: 1H NMR
DOI: 10.57992/nmrxiv.p146.s1441.d6336
title: 1o (E)[13C NMR]

description: 13C NMR
DOI: 10.57992/nmrxiv.p146.s1441.d6337
title: 1o (E)[1H NMR]

description: 1H NMR
DOI: 10.57992/nmrxiv.p146.s1417
title: 2n

description: This dataset contains NMR spectra obtained for the sample -2n Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z824801_0046 (PA BBO 400S1 BB-H-D-05 Z) NMR Pulse Sequence: 1d Temperature: 299.9987 Observed Frequency: 100.637913546 Magnetic Field Strength: 9.398608268468086 Number of Scans: 6144 NMR Pulse Sequence: zgpg30 Spectral Width: 238.837005714021 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 100.647977338 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z824801_0046 (PA BBO 400S1 BB-H-D-05 Z) NMR Pulse Sequence: 1d Temperature: 299.9997 Observed Frequency: 400.23 Magnetic Field Strength: 9.40003995106885 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 20.0204158457996 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 400.23247142
DOI: 10.57992/nmrxiv.p146.s1417.d6290
title: 2n[13C NMR]

description: 13C NMR
DOI: 10.57992/nmrxiv.p146.s1417.d6291
title: 2n[1H NMR]

description: 1H NMR
DOI: 10.57992/nmrxiv.p146.s1421
title: 1h (Z)

description: This dataset contains NMR spectra obtained for the sample -1h (Z) Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 300.004 Observed Frequency: 100.63037 Magnetic Field Strength: 9.397903774194397 Number of Scans: 1024 NMR Pulse Sequence: zgpg30 Spectral Width: 238.854909537538 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 100.640433077 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 300.0004 Observed Frequency: 400.2 Magnetic Field Strength: 9.399335353216285 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 20.5488091609784 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 400.202471398822
DOI: 10.57992/nmrxiv.p146.s1435
title: 1d (Z)

description: This dataset contains NMR spectra obtained for the sample -1d (Z) date: 2024-01-26T02:21:03.000Z isFt: true name: 1d (Z)/0 phc0: -32.05624 phc1: 71.65053 type: NMR Spectrum DECIM: 832 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 26.53943439305978 isComplex: true probeName: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) experiment: 1d groupDelay: 67.9839324951172 temperature: 300.0022 spectrumSize: 32768 baseFrequency: 100.63037 fieldStrength: 9.397333142299662 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 238.854909537538 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0001872000000002808 frequencyOffset: 10063.076999998088 originFrequency: 100.640433077 pulseStrength90: 25510.20408163265 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-01-24T17:55:16.000Z isFt: true name: 1d (Z)/0 phc0: -113.8694 phc1: -7.606365 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 2.2832010178864888 isComplex: true probeName: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) experiment: 1d groupDelay: 76 temperature: 299.9959 spectrumSize: 65536 baseFrequency: 400.2 fieldStrength: 9.399335374742444 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.5488091609784 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0005472000000000004 frequencyOffset: 2471.3988220241845 originFrequency: 400.202471398822 pulseStrength90: 20491.803278688527 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1
DOI: 10.57992/nmrxiv.p146.s1435.d6325
title: 1d (Z)[13C NMR]

description: 13C NMR
DOI: 10.57992/nmrxiv.p146.s1435.d6326
title: 1d (Z)[1H NMR]

description: 1H NMR
DOI: 10.57992/nmrxiv.p146.s1456
title: 1e (E)

description: This dataset contains NMR spectra obtained for the sample -1e (E) date: 2023-08-17T20:05:57.000Z isFt: true name: 1e (E)/0 phc0: 10.4158 phc1: 7.65225 type: NMR Spectrum DECIM: 832 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 26.53943439305978 isComplex: true probeName: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) experiment: 1d groupDelay: 67.9839324951172 temperature: 299.997 spectrumSize: 32768 baseFrequency: 100.63037 fieldStrength: 9.397333142299662 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 238.854909537538 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0001872000000002808 frequencyOffset: 10063.076999998088 originFrequency: 100.640433077 pulseStrength90: 25510.20408163265 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-08-17T12:03:16.000Z isFt: true name: 1e (E)/0 phc0: -113.1106 phc1: -8.707524 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 2.2832010178864888 isComplex: true probeName: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) experiment: 1d groupDelay: 76 temperature: 300.0003 spectrumSize: 65536 baseFrequency: 400.2 fieldStrength: 9.399335374742444 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.5488091609784 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0005472000000000004 frequencyOffset: 2471.3988220241845 originFrequency: 400.202471398822 pulseStrength90: 20491.803278688527 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1
DOI: 10.57992/nmrxiv.p146.s1456.d6368
title: 1e (E)[1H NMR]

description: 1H NMR
DOI: 10.57992/nmrxiv.p146.s1432
title: 1d (mixture)

description: This dataset contains NMR spectra obtained for the sample -1d (mixture) date: 2024-07-18T01:34:41.000Z isFt: true name: 1d (mixture)/0 phc0: -45.79912 phc1: 93.11948 type: NMR Spectrum DECIM: 832 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 26.53943439305978 isComplex: true probeName: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) experiment: 1d groupDelay: 67.9839324951172 temperature: 299.9991 spectrumSize: 32768 baseFrequency: 100.63037 fieldStrength: 9.397333142299662 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 238.854909537538 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0001872000000002808 frequencyOffset: 10063.076999998088 originFrequency: 100.640433077 pulseStrength90: 25510.20408163265 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-07-17T17:12:16.000Z isFt: true name: 1d (mixture)/0 phc0: 76.81596 phc1: -8.985368 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 2.2832010178864888 isComplex: true probeName: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) experiment: 1d groupDelay: 76 temperature: 299.9982 spectrumSize: 65536 baseFrequency: 400.2 fieldStrength: 9.399335374742444 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.5488091609784 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0005472000000000004 frequencyOffset: 2471.3988220241845 originFrequency: 400.202471398822 pulseStrength90: 20491.803278688527 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1
DOI: 10.57992/nmrxiv.p146.s1432.d6319
title: 1d (mixture)[13C NMR]

description: 13C NMR
DOI: 10.57992/nmrxiv.p146.s1432.d6320
title: 1d (mixture)[1H NMR]

description: 1H NMR
DOI: 10.57992/nmrxiv.p146.s1451
title: 1c (E)

description: This dataset contains NMR spectra obtained for the sample -1c (E) date: 2023-05-26T23:07:36.000Z isFt: true name: 1c (E)/0 phc0: -25.99486 phc1: 69.14175 type: NMR Spectrum DECIM: 832 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 26.53943439305978 isComplex: true probeName: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) experiment: 1d groupDelay: 67.9839324951172 temperature: 300.0004 spectrumSize: 32768 baseFrequency: 100.63037 fieldStrength: 9.397333142299662 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 238.854909537538 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0001872000000002808 frequencyOffset: 10063.076999998088 originFrequency: 100.640433077 pulseStrength90: 25510.20408163265 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-05-26T10:38:18.000Z isFt: true name: 1c (E)/0 phc0: -115.2337 phc1: -7.966599 type: NMR Spectrum DECIM: 2432 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 2.2832010178864888 isComplex: true probeName: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) experiment: 1d groupDelay: 76 temperature: 299.9984 spectrumSize: 65536 baseFrequency: 400.2 fieldStrength: 9.399335374742444 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.5488091609784 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0005472000000000004 frequencyOffset: 2471.3988220241845 originFrequency: 400.202471398822 pulseStrength90: 20491.803278688527 experimentNumber: 0 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1
DOI: 10.57992/nmrxiv.p146.s1451.d6357
title: 1c (E)[13C NMR]

description: 13C NMR
DOI: 10.57992/nmrxiv.p146.s1451.d6358
title: 1c (E)[1H NMR]

description: 1H NMR
DOI: 10.57992/nmrxiv.p146.s1469
title: 2i

description: This dataset contains NMR spectra obtained for the sample -2i Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 299.9995 Observed Frequency: 100.63037 Magnetic Field Strength: 9.397903774194397 Number of Scans: 1024 NMR Pulse Sequence: zgpg30 Spectral Width: 238.854909537538 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 100.640433077 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 300.0021 Observed Frequency: 400.2 Magnetic Field Strength: 9.399335353216285 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 20.5488091609784 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 400.202471398822
DOI: 10.57992/nmrxiv.p146.s1469.d6394
title: 2i[13C NMR]

description: 13C NMR
DOI: 10.57992/nmrxiv.p146.s1469.d6395
title: 2i[1H NMR]

description: 1H NMR
DOI: 10.5281/zenodo.18457348
title: Optimizing Global Polyethylene Production Planning Based on Demand - Supply Using Pearson Correlation and  Linear Regression

description: The primary objective of this study is to optimize global polyethylene (PE) production planning by reducing the risks of over-inventory and shortage-inventory, which arise from persistent mismatches between supply and demand. These imbalances have long created inefficiencies in the PE industry, leading to increases in storage and holding costs and lost sales opportunities. To address this problem, a predictive, data-driven framework was developed by applying industrial engineering tools. A quantitative methodology was employed, Pearson correlation analysis was used to measure the strength of the relationship between global PE demand and production, followed by the construction of a simple linear regression model to forecast production volumes. Model validation was conducted using the coefficient of determination (R²) and Mean Absolute Percentage Error (MAPE). Once validated, the regression model was integrated into Master Production Schedule (MPS) and Material Requirements Planning (MRP) systems to evaluate its operational impact. The results demonstrate a very strong correlation (r = 0.992) and high predictive accuracy (R² = 98.45%, MAPE = 1.33%). Integration into MPS and MRP reduced inventory deviation from 1.47% (comprising 1.23% over-inventory and 0.24% shortage-inventory) to 0.63% (with complete elimination of over-inventory and a manageable shortage level), generating potential inventory cost savings of USD 4.60–7.66 billion. The innovation of this research lies in embedding regression-based forecasting into MPS and MRP subsystems within a production planning system, providing a transparent, interpretable, and replicable framework for production planning. The contribution is twofold: (1) demonstrating problem solving using industrial engineering methods to minimize inventory risks and optimize resource allocation, and (2) establishing a scalable analytical foundation that can be further enhanced through advanced AI systems and hybrid forecasting to address non-linearity, seasonality, and market uncertainty in the global polymer industry.