Point spread function and back to Topspin

[Guillaume LAURENT]

Dear all,

I would like to compare sampling patterns quality, preferably into Topspin. Thus I have two questions :
1) Is there a way in mddnmr to obtain the point spread function (PSF), that is to say the Fourier transform of the sampling pattern ? Even better would be to have the residual PSF after the standard processing (zero-filling and apodization).
2) Is there a way to convert data back into Topspin file format ?

Thanking you
Guillaume

[Vladislav Orekhov]

Dear Guillaume,
it is easy, if you use qMDD (mddnmr). PSF is FT of the nus table. Thus, you need to set all nus data points to 1.0 and use FT processing mode in mddnmr. To do this in any spectrum, you only need to make a small modification in file fidSP.com, which is nmrPipe script used for the data conversion and FT in the directly detected dimension. Specifically:
insert line

| nmrPipe -fn SET -r 1.0    -i 0.0             \

just before line

| nmrPipe -fn PS -p0 0 -p1 0 -di                       \

comment or remove the base line correction:

#| nmrPipe -fn POLY -auto -xn 5.0ppm -ord 1              \

The result will be in the pipe format, of course.

Regards,
Vladislav

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[Guillaume LAURENT]

Dear Prof. Orekhov,

Thank you, your solution is working fine for the PSF. On the same principle, to obtain the sampling scheme with 0 and 1, I used the PSF configuration and commented all lines between the two

tcsh...| nmrPipe  -fn TP -auto                             \

For the other problem of going back to Topspin, I converted nmrpipe data to python with nmrglue, where I can draw more easily than in nmrPipe. While I didn't do it, it should be possible to convert it once again to Topspin.

python... import nmrglue as ng

data_dir='test.dat'

dic, data = ng.pipe.read(data_dir)          # import data
udic = ng.pipe.guess_udic(dic, data)        # convert to universal dictionary

Sincerely,
Guillaume