NMR数据处理流程

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1、第一章T1/T2实验数据处理1.1前言样品：T1/T2实验使用样品为变压器油，溶剂为CCI4,氘代标准样品为TMS，幅度对比样品为 1,4-Dioxane(C4H8O2)。1.2数据格式转换1点击主菜单File/OpenOptionsO Open NMR data stared in stand音d Bruker format open nmr data stored in special TormatsO Open other fileVNMRRequired parametersFile type =Cancel Hlelp2. 找到原始NMR数据3设置新数据文件名，实验序列号，主目录，及

2、用户名The selected Varian data will be converted.Define destination data&etWMR-nameMAMEFXPNODIRUSERFAtran3foilnrndataD2H6 T2.fidD2H_6_T21C:BrukerMOPSPlNpengslCancelHelp4. 保存 File/Save全点击L1.3处理1. 选择FID ,r -Acq iPas ITreePulserqFea*AMMA(I Iz/CJ I r I r jh (msec) BlGDEL(msec) GRADIEN(G/cm)1 n n1 oo.n1 .0K

3、Apply Qanctrl19. 在 Fitting Function 部分，选择 uxnmrt2 和vdlist20. 点击I丄匚21. 在指南窗口中，点击开始计算St art CalculationClick on one of the fallowing 2 icons to start the c別匚ulation(look at the status line or the icon tool tip to locate the correct icon): -do fitting for the given function fur am peaks (regions!-Do fi

4、ttingfnrtfim given function for the current peak (region).-Click on the Preious/hlext icor to navigate peak/integrals.You may naw start calculaticn fcr it. ICMal*Clo$e22. 点击CloseRelaxation D20.T2 1 1 C:rukertTOPSPIN pengsl 一 十 4 fi |sn Jo |sq3|LFitting type IntensityQ Area-Current Peak1 of 3Brief Re

5、portPeak at 727 ppmP = 9.d41e-001T2 =6.941sSD = 6 171e-Q02殛P矩kf 创 7.127 ppm72.941s :;XJ.ocorNl(23. 在数据窗口中，点击计算所有数据点的拟合参数。注意：所有计算值显示在数据窗口的简介中。Brief ReportPeak 1 at 7 127 ppmT2 二 6,941sPeak 2 at 1 270 ppmT2 二1.4115Peak 3 at u.883 ppinT2 =1J70S24.在指南窗口中，点击HFitting reportXFile Edit Search1Dataset :A2C：B

6、iuherT0FSPTN/data/penesl/nnii/l2O_T2/l/pdata/l3IWTEKSITY fit ：4It= P*axp (-t/12)5616 points for PeakPeak Pointat 7.127 ppm7ESResultsCoiTip. 1P=9*41c-00110T2=6.94111SD=6.171e-0021213tau卫pmintegralintensity14152.000m7. 127-l_6399e+O061. 324e-K)061616.000m7. 127l,6347c+OO01.064 5 卄兀&1780. OOOitl7. 127-

7、1.7485e+OOG1.L653e4005IS160. OOOitl7.127* 7617e-K06l-22&leK)6IP320.000m7,127-1, 7016e+0061. 2774+00620480. OOOitl7.127-1. 2727e+O061.1777e-HX621640.DOOm7.127-1.0013e+0061.1673e00622800.000m7.127-4-651C+O051. 2293e-HX623960,DOOm7, 1273.1215e+OO5114恋丹衍241.200s7.1277.9015051.0?09e-W6251.480s7. 127S.105

8、5e-K)059. 7672eX)5笫1.600s7.127_S. 61S6e-K)059.0(S07eK)05V5 : 1Dataset :C:BrukerTOPSPIN/data/pe ngsl/nmr/D20_T2/1/pdata/1 INTENSIT Y fit :-It= P*exp(-t/T2)16 points for Peak 1, Peak Point at 7.127 ppmResults Comp. 1PT2SD9.441e-0016.941s6.171e-002tau ppm integral intensity2.000m7.127-1.6399e+0061.324e

9、+00616.000m7.127-1.6347e+0061.0845e+00680.000m7.127-1.7485e+0061.1653e+006160.000m7.127-1.7617e+0061.2251e+006320.000m7.127-1.7016e+0061.2774e+006480.000m7.127-1.2727e+0061.1777e+006640.000m7.127-1.0013e+0061.1873e+006800.000m7.127-4.651e+0051.2293e+006960.000m7.1273.1215e+0051.1478e+0061.200s7.1277

10、.9016e+0051.0709e+0061.480s7.1278.1055e+0059.7672e+0051.600s7.1278.6186e+0059.0807e+0052.000s7.1278.3397e+0058.3684e+0053.200s7.1277.5662e+0057.71e+0056.400s7.1276.2275e+0056.306e+0058.000s7.127589413.1195e+00516 points for Peak 2, Peak Point at 1.270 ppm Results Comp. 1PT2SD= 1.095e+000= 1.411s= 8.

11、582e-0022.000m1.2698.3123e+0073.8776e+00716.000m1.2698.1277e+0073.8207e+00780.000m1.2698.6909e+0073.7916e+007160.000m1.2698.9102e+0073.7728e+007320.000m1.2699.412e+0073.691e+007tau ppmintegral intensity480.000m1.2698.0176e+0073.4291e+007640.000m1.2697.2473e+0073.3355e+007800.000m1.2696.001e+0072.934

12、3e+007960.000m1.2693.54e+0072.1562e+0071.200s1.2691.8724e+0071.5121e+0071.480s1.2691.2183e+0071.1971e+0071.600s1.2697.8246e+0069.5146e+0062.000s1.2693.9297e+0066.7795e+0063.200s1.2699.0273e+0053.8742e+0066.400s1.269 -1.3786e+0052.2636e+0068.000s1.269 -4.4636e+0051.9266e+00516 points for Peak 3, Peak

13、 Point at 0.883 ppm ResultsComp. 1PT2SD= 1.073e+000= 1.770s= 8.594e-002tau ppm integral intensity2.000m0.8831.7282e+0081.8157e+00716.000m0.8831.6741e+0081.8552e+00780.000m0.8831.5808e+0081.8823e+007160.000m0.8831.5379e+0081.8855e+007320.000m0.8831.348e+0081.8835e+007480.000m0.8841.2978e+0081.7552e+0

14、07640.000m0.8841.2009e+0081.7105e+007800.000m0.8841.0185e+0081.5205e+007960.000m0.8847.1128e+0071.1613e+0071.200s0.8844.685e+0078.8601e+0061.480s0.8833.5891e+0077.4629e+0061.600s0.8832.7577e+0076.3334e+0062.000s0.8831.8885e+0074.9117e+0063.200s0.8831.0139e+0073.174e+0066.400s0.8835.6487e+0062.1229e+

15、0068.000s0.8833.7839e+0053.095e+005第二章二维J-谱实验数据处理1.1前言样品：T1/T2实验使用样品为变压器油，溶剂为CCI4,氘代标准样品为 TMS，幅度对比样品为 1,4-Dioxane(C4H8O2)。1.2数据格式转换1点击主菜单File/OpenH Open -XOptionsO Open NMR data stored in stan旳d Bruker format open nmr data stored in special Tor mats QOpen other fileVNMRRequired parametersFile type =

16、QH Cancel Hielp2. 找到原始NMR数据3设置新数据文件名，实验序列号，主目录，及用户名4.保存 File/Save全点击1.3处理1.选择FID2. 选择 ProcPars3. 点击P显示处理参数4. 做出如下改变SI(F2) = 16kSI(F1) = 32PH_mod(F1) = mcPH_mod(F2) = pkWDW(F2) = SINEWDW(F1) = SINESSB(F2) = 2SSB(F1) = 25. 键入xfb6. 键入abs28.选择 Spectrum20.调整投影水平 标准布鲁克参数设置可以在使用 AU 程序的条件下自动进行并优化。在 采样(eda)和

17、处理(edp)参数表中AU程序的名字为AUNM。开始采样使用 xaua 命令。处理数据，键入 xaup 命令4键入 xaupAU 处理程序包含二维傅立叶变换，相位校正，基线校正和出图。HMBC实验使用强度模式处理数据，因此只显示正相关3.1.1 准备实验1遵循基本实验用户指南一维氢谱实验采集一维氢谱 图 3.12键入 wrpa 23 .键入re 24拓展 6ppm 到 2ppm 间的图谱5. 点击，设置扫描宽度和 O1 频率 图 3.2186. 点击7. 键入 td 16k8. 键入 si 8k9. 点击 zg 开始采样10. 键入ef11 .键入 apk12.键入abs 图 3.33.1.2

18、 参数设置I .键入 iexpno2. 选择 AcquPars3. 点击显示脉冲序列参数4. 做出如下改动PULPROG = stebpgp1s1dGPZ6% = 2GPZ% = -17.13D20s = 0.1P30us = 18005. 键入rga6. 键入zg7. 加入ef8 键入apk9. 键入abs19图 3.410. 键入 iexpnoII .选择 AcquPars12点击显示脉冲序列参数13做出如下改动GPZ6% = 9514键入 zg15键入 ef16键入 apk17键入 abs图 3.518点击打开多重显示窗口19拖动前面实验到多重显示窗口或键入 re 320图 3.6注意：两个图谱的强度差应该在 50 之间。如果差异小于 50，改变 P30 或D20 值。3.1.3 采样1键入 iexpno2选择 AcquPars3做出如下改变PULPROG = stebpgp1s4 点击改变采样维数图 3.75选择 Change dimension from 1D to 2D 6点击7变动一下参数TD(F1) = 16FnMODE = QF8键入 dosy21图 3.89键入210点击图 3.911键入 9512点击图 3.1013键入 1614点击图 3.1115.键入I16点击 图 3.1217.点击开始采样