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posted Oct 05 '10 at 10:19

Evgeny%20Fadeev's gravatar image

Evgeny Fadeev
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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
577●1

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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