NMR数据处理流程要点

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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CC14,笊代标准样品为TMS,幅度对比样品为 1,4-Dioxane(C4H802)。2 .2数据格式转换3 .点击主菜单File/OpenOpen - vcunv-OptionsO Open NMR data stored in standard Brukerfnrmat0 Open NMR data stored in special formats0 Open other fileh/NMRRequired parametersFile type 二OK Cancel Help4 .找到原始NMR数据

2、5 .设置新数据文件名，实验序列号，主目录，及用户名vconvThe selected Varian data will be converted.Define destination dataset.FAtransfoilnnnrdataD2H_6_T2 fid口2H 6 T2VNMR-nameNAMEEXPNOCABrukerXTOPSPIN pengsl|DIRUSEROK Cancel Help6 .保存 File/Save全点击OK1.3处理1 .选择FIDSTANDARD fH OBSERVED20_T2 1 1 C:BrurtjrTOPSPIN FBHp;lSpectrum Pn

3、acPaAcquPars Title PulseProg Peaks integraia sample structure |【胃rJ 品 0- - - - - I - 1 - - - - 8T 8T注意：步骤1仅仅用来描述T2实验为衰减函数。2 .选择 ProcPars3 .点击P显示处理参数4 .做出如下改变SI(F1) = 16PH_mod(F1) = noPH_mod(F2) = pk5 .键 Xxf26 . 键入abs27 . 键入 setdiffparm8 .选择 Spectrum3.1.5计算T2弛豫系数注意：如果采样如下步骤，将会弹出具有重要介绍的信息窗口。请细细 阅23读介绍

4、内容。1. 点击主菜单的Analysis2. 选择 T1/T2 Relaxation3.点击提取部分FIDH Extract a row from ?d data9 Fid or Spectrum must be e - + 1可ii帧也画画日日RFitting type IntensityO AreaCurrent Peak1 of Brief ReportPeak at 7.127 ppmP = 9 441e-001T2 =6,941sSD = S.171e-00223.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

5、1 at 7 127 ppm T2 =6 941sPeak 2 at 1.270 ppm T2 =1411sPeak 3 at 0 383 ppm T2 =1,770s24.在指南窗口中，点击显示报告Dataset :C:BrukerTOPSPIN/data/pengsl/nmr/D20_T2/1/pdata/1INTENSITY fit :It= P*exp(-t/T2) 16 points for Peak 1, Peak Point at 7.127 ppmResults Comp. 1P=9.441e-001T2=6.941sSD=6.171e-002tau ppm integral

6、intensity2.000m16.000m80.000m160.000m7.127 -1.6399e+0067.127 -1.6347e+0067.127 -1.7485e+0067.127 -1.7617e+0061.324e+0061.0845e+0061.1653e+0061.2251e+006320.000m480.000m7.127 -1.7016e+0067.127 -1.2727e+0061.2774e+0061.1777e+006640.000m7.127 -1.0013e+0061.1873e+006800.000m7.127-4.651e+0051.2293e+00696

7、0.000m7.127 3.1215e+005 1.1478e+0061.200s7.1271.480s7.1271.600s7.1272.000s7.1273.200s7.1276.400s7.1278.000s7.1277.9016e+0058.1055e+0058.6186e+0058.3397e+0057.5662e+0056.2275e+005589411.0709e+0069.7672e+0059.0807e+0058.3684e+0057.71e+0056.306e+0053.1195e+00516 points for Peak 2, Peak Point at 1.270 p

8、pmResults Comp. 1P T2 SD1.095e+0001.411s8.582e-002tau ppm integral intensity2.000m1.26916.000m1.26980.000m1.269160.000m1.269320.000m1.2698.3123e+0078.1277e+0078.6909e+0078.9102e+0079.412e+0073.8776e+0073.8207e+0073.7916e+0073.7728e+0073.691e+007480.000m640.000m800.000m960.000m1.200s1.480s1.600s2.000

9、s3.200s1.269 8.0176e+007 3.4291e+0071.269 7.2473e+007 3.3355e+0071.2696.001e+0072.9343e+0071.2693.54e+0072.1562e+0071.269 1.8724e+007 1.5121e+0071.269 1.2183e+007 1.1971e+0071.269 7.8246e+006 9.5146e+0061.269 3.9297e+006 6.7795e+0061.269 9.0273e+005 3.8742e+0066.400s1.269 -1.3786e+005 2.2636e+0068.0

10、00s1.269 -4.4636e+005 1.9266e+00516 points for Peak 3, Peak Point at 0.883 ppmResults Comp. 1P=1.073e+000T2=1.770sSD=8.594e-002tau ppm integral intensity2.000m0.88316.000m0.88380.000m0.883160.000m0.883320.000m0.883480.000m0.884640.000m0.884800.000m0.884960.000m0.8841.200s0.8844.685e+007 8.8601e+0061

11、.7282e+0081.6741e+0081.5808e+0081.5379e+0081.348e+0081.2978e+0081.2009e+0081.0185e+0087.1128e+0071.8157e+0071.8552e+0071.8823e+0071.8855e+0071.8835e+0071.7552e+0071.7105e+0071.5205e+0071.1613e+0071.600s0.8832.000s0.8833.200s0.8836.400s0.8838.000s0.8831.480s0.883 3.5891e+007 7.4629e+0062.7577e+007 6.

12、3334e+0061.8885e+007 4.9117e+0061.0139e+0073.174e+0065.6487e+006 2.1229e+0063.7839e+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CC14,笊代标准样品为TMS,幅度对比样品为 1,4-Dioxane(C4H802)。1.2 数据格式转换1 .点击主菜单File/OpenOpen vc unv-OptionsC； Open NMR data stored in standard Bruker format open NMR data stored

13、 in special formatsO Open other fileh/NMRRequired parametersFile type 二OK Cancel Help2 .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FIDD2H_S_hEfljr2 1 1 C;16ri*erT0PSPIN bwwo引510152025g iffld2 .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

14、(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

15、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 参数设置1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iexpno11选择AcquPars12点击显示脉冲序列参数13做出如下改动GPZ6% =

16、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改变 P30 或注意： 两个图谱的强度差应该在50 之间。 如果差异小于 50，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 2D6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3.1115键入l16点击3.1217点击开始采样