Hi,
To deal with Yufengs problem with writing nmrDraw peak lists I've adapted
the FormatConverter code. These changes will be available in the next
release:
- If the relevant Experiment is not available on the data model side when
reading a peak list, the FormatConverter will now create an Experiment
and DataSource with reasonable settings for sf and baseFrequency
(ExpDimRef) and numPoint, numPointOrig and valuePerPoint (FreqDataDim).
- If some of this information is available from the peak list file, it
will be set in the data model (e.g. when reading NMRView peak lists)
- A popup will appear where you can reset this information (this will only
happen if a new 'default' Experiment was created).
Note that for correct NMRDraw peak list writing you will have to make
sure that all settings in this popup correspond to the settings used by
NMRDraw for this spectrum. Otherwise it is very likely (especially with
small spectral widths) that the chemical shift values fall outside of
the spectral window and you'll end up getting the folded values in the
NMRDraw file.
As for writing assignments to the NMRDraw files, I don't have any example
NMRDraw files with assignments - if anyone can mail me some that would be
great.
Bye,
Wim
----------------------------------------------------------------------
Wim Vranken [log in to unmask]
Macromolecular Structure Database (MSD) group
European Bioinformatics Institute (EMBL outstation)
Wellcome Trust Genome Campus
Cambridge CB10 1SD, UK
Tel: +44-1223-494682 Fax: +44-1223-494487
----------------------------------------------------------------------
|