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从论坛上看到很多人问分段积分的问题，其实我也非常想知道答案，在此抛砖引玉，希望高手们能给予指导，其实做代谢组学的都会，但这个论坛上可能做代谢组学的不多，大体意思如下：从0－12ppm。起始位置、末端位置可以自己设置，中间的溶剂部分可以扣除，按每价格0.04ppm，给一系列图谱的对应积分值（可能是十几个氢谱），在Varian仪器上有个bining功能，可惜我的核磁上没有，也不会用，哪位能给详细介绍一下，下面是bining的一个介绍，有兴趣的可以看看
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Binning Analysis in VNMR
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, @/ E. W8 S" Q+ D"Binning" is an analytical technique to identify and quantify the components of a mixture, using reference spectra as a basis for fitting spectra of mixtures. A binning analysis of VNMR data is possible using the binning software package, comprised of the gradient shimming software and a number of macros. You must load the gradient shimming software from the VNMR CD, even if you do not use gradient shimming, in order to do binning analyses. Binning does not require data to have been collected using VAST, but it is expected that it will most frequently be the case that VAST data is in fact what is being analyzed. In this case, of course, the VAST software is also required. It is assumed in the following that VAST data is being analyzed. & _) I. t; j/ `3 N
+ o z7 @- i( ~* hThe first steps leading to a binning analysis are routine VAST operations: collect a data set, "glue" together a set of spectra, creating a pseudo-array, and then do a simple "wft" (with appropriate solvent subtraction, window function, etc.). You then have a pseudo-array of 1D spectra, 1 to arraydim (typically 96, for an entire plate, although this is not required). You are now ready for the actual analysis phase. 0 k) H7 W* P- K$ _4 @! l& R6 H! f9 A
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Quick Guide to Initial Use of Binning: | C: I3 g8 @3 P5 |
1. After acquiring a data set and gluing it together, use wft1da to transform it. 6 L$ `/ }1 T! I" G3 u
2. Give the command vmixinit to create all necessary parameters for the analysis.
# V3 V- E6 n3 w- _3. Use the command vm_setbins to set up (default) integral regions for binning. ) ^8 \5 A( S4 h X1 {5 f$ S
3a. If required, use vm_exclude to set additional excluded chemical shifts, OR 8 D$ ]. Y) ]9 ~# u
display a blank spectrum and use the command vmixblank. : d6 T/ A6 Q0 q2 b! k+ w( ~
4. Set the parameter vmixbasis as an array of the numbers of the reference spectra, 6 K0 b* S6 J# b5 o7 R
e.g. vmixbasis = 1,9,17,25,33,41,49,57 (if you happened to have put the reference ' f4 n) S3 p, I& Q
samples in the first 8 rows/wells of the "H" column).
6 _* R& D" ? L6 `8 k' b4a.You can create a file in userdir/vmix containing a list of the reference samples and
) C/ V9 U0 T7 o5 V their well numbers and concentrations (see below for the required file format). If you
& O7 H/ T) M$ w) J4 p& x do this, the "list" file can be updated automatically when you create the basis set. b7 P, w" P; Q/ f V7 W1 j& y2 q# l
5. Use the command vmixbasis to create the basis set for analysis. If you did create the , H* Z5 p5 p3 V% o7 N
file containing the reference sample information, answer "y" to the question about * s) t5 B$ A! h5 p8 A7 |
updating the basis names and list file (no double quotes), then enter the name of the
) D( S7 [1 |" ?/ K# X# i- [ reference sample information file (in response to a second prompt.) , n. U3 {0 E7 ?; Q& X) g, _
6. Use the command vmixall to do an analysis of all samples.
8 d7 I. A" d) h; t4 m5 y' [# `4 p( v7. Refer to the "Routine Use" section of the Detailed Description for display options. | 
发表于 2009-4-23 03:19:27
