> one of our students here has got a NOESY spectrum in which the aromatic
> groups are folded. I have shown him how to unalias the peaks so as to
> get the correct shifts etc. But it still leaves him with negative peak
> intensities and volumes which when exported to Cyana cause problems. I'm
> not sure where this issue is best addressed - the easiest thing would
> perhaps be if the Format Converter had an option 'force peak
> heights/volumes positive' when exporting peaks lists. Alternatively
> there could be a button in Analysis in say the Edit Peaks or Edit Peak
> Lists pop-up which was either on 'original intensities/volumes' or could
> be switched to 'all positive intensities/volumes' - it depends really on
> whether having negative NOESY peaks could cause problems within Analysis
> or whether it is only when exporting them and using them in other
> programmes that you run into trouble.
Hi Vicky,
Quick fix from the command line:
--------------------------------
from ccpnmr.analysis.ExperimentBasic import getNoesyPeakLists
peakLists = getNoesyPeakLists(top.project)
for peakList in peakLists:
for peak in peakList.peaks:
for intensity in peak.peakIntensities:
intensity.value = abs(intensity.value)
--------------------------------
Negative NOESY/ROESY peaks ought not cause any problem in Analysis. - The
absolute value is used to make distance constraints for example. But if
there's no export solution I could put something more permenant into
Analysis.
T.
-------------------------------------------------------------------------------
Dr Tim Stevens Email: [log in to unmask]
Department of Biochemistry [log in to unmask]
University of Cambridge Phone: +44 1223 766018 (office)
80 Tennis Court Road +44 7816 338275 (mobile)
Old Addenbrooke's Site +44 1223 364613 (home)
Cambridge CB2 1GA WWWeb: http://www.bio.cam.ac.uk/~tjs23
United Kingdom http://www.pantonia.co.uk
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