Hello,
This variable box width is being implemented in v3 of Analysis (we know
it's been a sore point).
If you are willing to use Python/Numpy instead of Matlab then you could
write the whole thing directly as a macro which could be run from inside
Analysis.
Back on the residue issue, I assume you mean you want it by residue for a
specific peak list. But even then, the same atom can appear multiple
times. Do you want every single volume for any peak for a given residue,
and if so how do you want this annotated, by peak serial??? So should
each line in effect be:
residue, (volume1, peakserial1), (volume2, peakserial2), etc.
Wayne
On Tue, 27 Nov 2012, Paul Schanda wrote:
> Dear Wayne,
>
> thanks for the information.
>
> The fixed box width for the whole spectrum is probably a considerable drawback for quantitative measurements. Essentially, this
>
> It would be nice to have variable box widths in future versions ("just" another attribute to each peak, in addition to the frequencies). It would also be nice if the box sizes were displayed on the spectrum, instead of having only the crosses.
>
>>
>> (3) That sounds like a job for a macro. So currently you can export the Peak List data which includes the volume, but that is one volume per line of course and you want all the atoms to be together on one line. Actually, when you say "fit externally" do you want the actual data points in the neighbourhood of the maximum?? (Another macro job to extract those.)
>>
>
> No, i want to take the peak volumes as a function of mixing time and fit
> some function to those (using Matlab or Python scripts). So I would just
> need the script that gives me for each residue and each mixing time the
> corresponding peak volume.
>
> Paul
>
>
>
>> Wayne
>>
>
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