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posted Oct 05 '10 at 10:19

Evgeny%20Fadeev's gravatar image

Evgeny Fadeev
5771

nmrPipe itself does not fit or integrate the peaks, but there are separate programs and `.tcl` scripts that are shipped with nmrPipe which do that. [nlinLS][1] - program that does data fitting, usually called from `autoFit.tcl` (type `autoFit.tcl -help` to see what options are available) So in the end to automate all of that you'll have to create a script that calls `nmrPipe` and either `autoFit.tcl` or `nlinLS`. One way to extract a 1D vector from nmrPipe is to use [`COADD`][2] function, which is quite cumbersome (you'll need to type lot's of zeroes in your case: nmrPipe -fn COADD -axis Y -clist 1 0 0 0 ...#(31 zeroes to get the 1st vector) COADD will add up the data vectors using the coefficients given with the `-clist` argument. Maybe there is a way to achieve the same result with [`EXT`][3] function, which would look like so (I've never tested this, please leave a note if it works for you). nmrPipe -fn EXT -x1 5 -xn 5 #assuming you need 5th FID. [1]: http://spin.niddk.nih.gov/NMRPipe/ref/prog/nlinls.html [2]: http://spin.niddk.nih.gov/NMRPipe/ref/nmrpipe/coadd.html [3]: http://spin.niddk.nih.gov/NMRPipe/ref/nmrpipe/ext.html
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posted Oct 05 '10 at 11:08

Evgeny%20Fadeev's gravatar image

Evgeny Fadeev
5771

nmrPipe itself does not fit or integrate the peaks, but there are separate programs and .tcl scripts that are shipped with nmrPipe which do that.

nlinLS - program that does data fitting, usually called from autoFit.tcl (type autoFit.tcl -help to see what options are available)

So in the end to automate all of that you'll have to create a script that calls nmrPipe and either autoFit.tcl or nlinLS.

One way to extract a 1D vector from nmrPipe is to use COADD function, which is quite cumbersome with many FID's tucked into the 2nd dimension (you'll need to type lot's of zeroes in your case:case):

nmrPipe -fn COADD -axis Y -clist 1 0 0 0 ...#(31 zeroes to get the 1st vector)

COADD will add up the data vectors using the coefficients given with the -clist argument.

Maybe there is a way to achieve the same result with EXT function, which would look like so (I've never tested this, please leave a note if it works for you).

nmrPipe -fn EXT -x1 5  -xn 5  #assuming you need 5th FID.

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