Probably too late for tomorrow's planned release, but....
We're having trouble with the Peak Groups popup that appears after using
R:Peaks->Match Peaks. Whe we use this the Target window selection menu
doesn't offer us the appropriate window for displaying the strips we want.
For our 3D HNCACB for example, it only offers windows that will view the
1H,15N view rather than the 1H 13C view. I have seen this work for one
setup, but not in another. I think the principal difference between the
projects is that in the working one, the triple resonance expts are
recorded with F1=1H,F2=13C,F3=15N while the other has F2 & F3 reversed.
We're also a bit perplexed by the scoring of the matching spin systems -
good matches seem to score worse than we'd expect. We will research this
a little more and report.
The other thing we're trying to do is try out using output from a variety
of automatic assignment programs. Wim has done a nice job with import
functions for e.g. PISTACHIO and MONTE, but we're not quite sure where to
go next with the data - Wim maybe you could briefly explain how you expect
the users to link their data and the imported automatic assignments
together? What we think we'd like to be able to do is import the
automatic assignments (e.g. just assigned shifts from PISTACHIO) into a
placeholder where we can then compare it with our working assignment
without the latter getting trampled. My first thought was to read the
assignments into a separate shift list, but I guess that this doesn't
really fit with the data model's idea of how the data relate to each
other, and analysis doen't currently seem to have the tools to go from
shift list shifts to spectrum positions in the absence of crosspeaks (or
at least linked spectra). My second thought was that it would be OK to
read the assignments into the same Shiftlist as the working assignment
because (at this stage at least) we are playing with data that have no
residue specific assignments yet (this would not be ideal where you were
comparing a partially made assignment with the output of an automatic
assignment program) - but the import function seems to always want to put
the assignment into a separate shift list. Currently a bit stumped.
Brian
--
Dr. Brian O. Smith ---------------------- B Smith at bio gla ac uk
Division of Biochemistry & Molecular Biology,
Institute Biomedical & Life Sciences,
Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, UK.
Tel: 0141 330 5167/6459/3089 Fax: 0141 330 8640
