On Mon, 14 Jun 2004, Brian Smith wrote:
>
> In ANSIG I would have copied assigned peaks from spectrum to
> spectrum throughout the T2/T2/NOE series and reintegrate at the same
> position. I guess in analysis, my approach should be more sophisticated -
> certainly looking at your hetNOE popup, you have accomodated independent
> pickings of the sat & ref spectra.
The plan, so far, for the rate analysis popup that I'm working on at the
moment (for T1,T2 H/D exchange etc) is as follows:
Several spectra are grouped into an experimental series.
An assigned, reference spectrum peakList (not necessarily in the series)
is chosen. This reference spectrum carries resonance/residue information
forward for the final measurement list. There will be an option to say
whether the assignments should be propagated from the ref spectrum across
to all the others.
For each reference peak, the equivalent peaks in the series are found with
sequential tests:
1, Find peaks assigned to the same resonances
2, Find existing peaks near the reference position, within specified
tolerances
3, Pick new peaks near the reference position, within the specified
tolerances
and optionally:
4, Pick a new peak exactly at the reference position whether or not a
maximum can be found
Each peak group thus determined will be graphed/fitted independently where
rogue points may be removed.
> 1/ refit/integrate a peak list copied from one spectrum to another,
> maybe allowing peak centres to move within a tolerance, or
>
> 2/ direct peak picking in a spectrum based on a peak list from another
> spectrum.
>
> Could you let me know which fits best with analysis's philosophy and give
> me a nudge in the direction of what nuts and bolts I should build with to
> make such a function?
I think either is acceptable, the only real difference between the
strategies in the end would be the transfer of assignments, but you could
do this after 2/ anyway.
To do directed peak picking use the rather synonymously named
searchPeaks() and findPeaks() functions in PeakBasic.py.
searchPeaks() will get existing peaks in a region (should always check)
findPeaks() looks for new peaks in a region and will set up volume etc.
Tim
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Dr Tim Stevens Email: [log in to unmask]
Department of Biochemistry [log in to unmask]
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