Ibuprofen

This dataset contains NMR spectra obtained for the sample -Ibuprofen isFt: false name: Ibuprofen/12 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 48,1 aqMod: 3,2 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12,0 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00017160000000000013 isComplex: true probeName: 5 mm Multinuclear inverse Z-grad Z8202/0061, experiment: cosy groupDelay: -1,-1 temperature: 303,300 spectrumSize: 2048,1024 baseFrequency: 400.13,400.13 digitalFilter: 70.5 fieldStrength: 9.397691313082694 numberOfScans: 16,16 pulseSequence: cosygpqf,mlevtp spectralWidth: 7.28198607681189,7.28198607681189 numberOfPoints: 4 relaxationTime: 1.841485 acquisitionTime: 0.0005148000000000004 frequencyOffset: 1623.8479510093384,1623.8479510093384 originFrequency: 400.131623847951,400.131623847951 pulseStrength90: 30864.1975308642 experimentNumber: 12 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 isFt: false name: Ibuprofen/13 phc0: 157.6902,0 phc1: 20.25253,0 type: NMR FID DECIM: 48,1 aqMod: 3,2 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12,0 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0001716000000000001 isComplex: true probeName: 5 mm Multinuclear inverse Z-grad Z8202/0061,09 experiment: hsqc groupDelay: -1,-1 temperature: 303,300 spectrumSize: 1024,1024 baseFrequency: 400.13,100.612769 digitalFilter: 70.5 fieldStrength: 9.397691313082694 numberOfScans: 64,16 pulseSequence: hsqcedetgp,hxco spectralWidth: 7.28198607681189,165.639251554533 numberOfPoints: 2 relaxationTime: 1.420742 acquisitionTime: 0.0001716000000000001 frequencyOffset: 1623.8479510093384,7503.732756006798 originFrequency: 400.131623847951,100.620272732756 pulseStrength90: 30864.1975308642 experimentNumber: 13 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 isFt: false name: Ibuprofen/14 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 48,1 aqMod: 3,2 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12,0 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00017160000000000013 isComplex: true probeName: 5 mm Multinuclear inverse Z-grad Z8202/0061,09 experiment: hmbc groupDelay: -1,-1 temperature: 303,300 spectrumSize: 2048,1024 baseFrequency: 400.13,100.612769 digitalFilter: 70.5 fieldStrength: 9.397691313082694 numberOfScans: 64,16 pulseSequence: hmbcgpndqf, spectralWidth: 7.28198607681189,221.832681201688 numberOfPoints: 4 relaxationTime: 1.18297 acquisitionTime: 0.0005148000000000004 frequencyOffset: 1623.8479510093384,10044.782492997228 originFrequency: 400.131623847951,100.622813782493 pulseStrength90: 30864.1975308642 experimentNumber: 14 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3

本数据集包含针对布洛芬（Ibuprofen）样品采集的核磁共振（Nuclear Magnetic Resonance, NMR）波谱数据，共包含3组独立实验参数：
1. 实验编号12，样本命名为Ibuprofen/12：该组数据类型为NMR自由感应衰减（Free Induction Decay, FID），相位校正参数phc0为0,0、phc1为0,0；DECIM因子为48,1，采集模式aqMod为3,2，为有效FID数据，时域偏移tdOff为0,0；标题为「参数文件，TopSpin 3.5.b.91 pl 7」，DSPFVS参数为12,0；观测核为1H,1H，数据反转设置为false,false，溶剂为氘代氯仿（CDCl3），谱维度为2，采样增量为0.00017160000000000013，为复数据；探头型号为5 mm Multinuclear inverse Z-grad Z8202/0061，实验类型为相关光谱（Correlation Spectroscopy, COSY），组延迟为-1,-1，测试温度为303,300 K；谱图尺寸为2048,1024，基频为400.13,400.13 MHz，数字滤波器参数为70.5，磁场强度为9.397691313082694 T；扫描次数为16,16，脉冲序列为cosygpqf,mlevtp，谱宽为7.28198607681189,7.28198607681189 ppm，采样点数为4，弛豫时间为1.841485 s，采集时间为0.0005148000000000004 s；频率偏移为1623.8479510093384,1623.8479510093384 Hz，起始频率为400.131623847951,400.131623847951 Hz，90°脉冲强度为30864.1975308642；采集模式为非相敏，线性预测箱参数为0,0，线性预测系数数目为0,0，窗函数乘法模式为4,4，未经过傅里叶变换。
2. 实验编号13，样本命名为Ibuprofen/13：该组数据类型为NMR自由感应衰减（FID），相位校正参数phc0为157.6902,0、phc1为20.25253,0；DECIM因子为48,1，采集模式aqMod为3,2，为有效FID数据，时域偏移tdOff为0,0；标题为「参数文件，TopSpin 3.5.b.91 pl 7」，DSPFVS参数为12,0；观测核为1H,13C，数据反转设置为false,false，溶剂为氘代氯仿（CDCl3），谱维度为2，采样增量为0.0001716000000000001，为复数据；探头型号为5 mm Multinuclear inverse Z-grad Z8202/0061,09，实验类型为异核单量子相干谱（Heteronuclear Single Quantum Coherence, HSQC），组延迟为-1,-1，测试温度为303,300 K；谱图尺寸为1024,1024，基频为400.13,100.612769 MHz，数字滤波器参数为70.5，磁场强度为9.397691313082694 T；扫描次数为64,16，脉冲序列为hsqcedetgp,hxco，谱宽为7.28198607681189,165.639251554533 ppm，采样点数为2，弛豫时间为1.420742 s，采集时间为0.0001716000000000001 s；频率偏移为1623.8479510093384,7503.732756006798 Hz，起始频率为400.131623847951,100.620272732756 Hz，90°脉冲强度为30864.1975308642；采集模式为回波-反回波，线性预测箱参数为0,512，线性预测系数数目为0,32，窗函数乘法模式为4,4，未经过傅里叶变换。
3. 实验编号14，样本命名为Ibuprofen/14：该组数据类型为NMR自由感应衰减（FID），相位校正参数phc0为0,0、phc1为0,0；DECIM因子为48,1，采集模式aqMod为3,2，为有效FID数据，时域偏移tdOff为0,0；标题为「参数文件，TopSpin 3.5.b.91 pl 7」，DSPFVS参数为12,0；观测核为1H,13C，数据反转设置为false,false，溶剂为氘代氯仿（CDCl3），谱维度为2，采样增量为0.00017160000000000013，为复数据；探头型号为5 mm Multinuclear inverse Z-grad Z8202/0061,09，实验类型为异核多键相关谱（Heteronuclear Multiple Bond Correlation, HMBC），组延迟为-1,-1，测试温度为303,300 K；谱图尺寸为2048,1024，基频为400.13,100.612769 MHz，数字滤波器参数为70.5，磁场强度为9.397691313082694 T；扫描次数为64,16，脉冲序列为hmbcgpndqf,，谱宽为7.28198607681189,221.832681201688 ppm，采样点数为4，弛豫时间为1.18297 s，采集时间为0.0005148000000000004 s；频率偏移为1623.8479510093384,10044.782492997228 Hz，起始频率为400.131623847951,100.622813782493 Hz，90°脉冲强度为30864.1975308642；采集模式为非相敏，线性预测箱参数为0,256，线性预测系数数目为0,32，窗函数乘法模式为3,3，未经过傅里叶变换。