From spectral point to spectral ppm

[Troels Emtekær Linnet]

Hi.

I am looking for a easy way to calculate a ppm point from spectral point.

Similar to:

uc_1_H = ng.pipe.make_uc(dic, data, dim=1)

ppmX = ng.pipe.make_uc(dic, ptsX, dim=1)

but instead of a data array, one just provide the spectral point.

Best

Troels

Troels Emtekær Linnet

Ved kløvermarken 9, 1.th

2300 København S
Mobil: +45 60210234

[Jonathan Helmus]

The pipe.make_uc function just finds the appropriate parameters to passes these to the fileiobase.unit_conversion functions.  If you can find/supply these values yourself you can make your own unit conversion object [1] at will.

If you look at the source of the pipe.make_uc function [2] you can see that a similar function could be written which look the number of points and number of dimensions in place of the data.  If you are going to parse the NMRPipe parameter dictionary yourself check out the note starting on line 179 about how NMRPipe defines the carrier and center of of the spectrum.

[1] http://jjhelmus.github.io/nmrglue/current/reference/generated/nmrglue.fileio.fileiobase.unit_conversion.html
[2] https://github.com/jjhelmus/nmrglue/blob/master/nmrglue/fileio/pipe.py#L138

Cheers,

    - Jonathan

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[Troels Emtekær Linnet]

Hi Jonathan.

Well, you actually already had it. :-)

uc_1_H = ng.pipe.make_uc(dic, data, dim=1)

ppmX=uc_1_H.ppm(ptsX)

I made a wiki, to load in a SPARKY peak list, and integrate over the peaks, and plot it.

https://github.com/jjhelmus/nmrglue/wiki/Plot-and-integrate-peaks-from-nmrpipe-format-and-sparky-list

Best

Troels Emtekær Linnet

Ved kløvermarken 9, 1.th

2300 København S
Mobil: +45 60210234

2013/4/18 Jonathan Helmus <jjhe...@gmail.com>