Subject: Re: [nmr_sparky] Integration problem using box method
From: Thomas Goddard
Date: Feb 3, 2006

Previous: 70

Hi Kamil,

There is only one way I can see to integrate peaks in multiple
spectra using the same box. Unfortunately it involves integrating
each peak one at a time.

The idea is to use the region tool (rt). That dialog lets you
integrate over a specified ppm region. You specify the region bounds
in the dialog, have the mouse mode set to integrate, and press the
Apply Mode button in the region dialog. In order do set the ppm
region I suggest using the zoom mouse mode and drag a box around the
peak to be integrated. The spectrum will then show that region. Now
typing rt to show the region tool (rt) will set the ppm bounds in that
dialog to the currently displayed region. Switch to integrate mouse
mode and press Apply Mode. Now select the next spectrum in your
relaxation series using the View menu in the region dialog and press
Apply Mode. That will integrate the exact same region in that
spectrum. Do the same with each spectrum in the relaxation series.
Then proceed to the next peak. Very tedious. Note that this
integrates the exact same ppm region in each spectrum. That is
different from integrating a fixed size box around the peak marker if
the peak markers in the different relaxation spectra are at slightly
different positions.

Studying the Sparky code I believe this is the only way to integrate
by box without explicitly dragging the box around the peak with the mouse.

Unforunately there is not even a Python interface to box integration.
That would have allowed writing very simple code to box integrate all
selected peaks with a specified box size centered at the current peak
position.

Tom