In an attempt to understand more of the CCPNMR architecture, I
am writing a script to automate the steps we normally perform
manually to analyse Varian NMR titration data. This involves
1) reading a series of HSQC spectra
2) making sure they each have their own shift list
3) setting the contour levels to account for the
dilution of the protein
4) and creating an experiment series for the "Track shift
changes" functionality.
I have already managed to read the spectra and create most
of the required objects in the attached Python script.
The script reads a file (setup.txt) describing the spectra to
be loaded, along with the corresponding protein and ligand
concentrations. It then calculates the protein/ligand ratio,
and I would like to create two different experiment series:
one with the total ligand concentration, and one with the
ligand ratio.
However, the relationship between the different classes
related to experiment series is not quite clear to me yet.
I tried to make an NmrExpSeries object and add the
experiment objects to it, but when I open the project
in Analysis, no experiment series appear to be defined.
If someone could have a look at the current script and give
some hints, that would be greatly appreciated. Perhaps in time
this could grow into some sort of wizard for quickly setting
up experiment series.
Kind regards,
--
Dr. ir. Lieven Buts, Postdoctoral Fellow
Structural Biology Brussels, Vrije Universiteit Brussel
Department of Cellular and Molecular Interactions, VIB
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