> As I just discovered, I have a problem with some Resonances belonging to
> no ShiftList in Analysis. Although the Resonances belong to the correct
> SpinSystem, they are not listed in the ShiftList along with everything
> else but only if Shiftlist:None is selected in the BrowseResonances
> Popup. They are also not listed as assignment options in the
> AssignmentDialogue.
>
> Is there a way to merge these Resonances into the correct Shiftlist or
> to control which ShiftList is used for assignments?
> While it is obviously possible to have two or more ShiftLists, I
> couldn't find Dialogues to control them.
This is generally as intended. A resonance gains a shift, and will hence
be represented by a shift list, when it is associated with a peak. The
control over which shift list depends upon which list a peak's experiment
is associated with. So, Analysis on the whole doesn't create shiftless
resonances, thus not much attention has been paid to them. I guess these
have come from an import (unless something is broken).
There may be something in FormatConverter to link these resonances to
shifts if there is some import data with them.
Otherwise you could force them into a shift list (with a totally arbitrary
chemical shift values initially) by doing the following at the command
line:
p = top.project
sl = p.findFirstNmrMeasurementList(className='ShiftList')
for r in p.resonances:
if not r.shifts:
s = sl.newShift(value=0.0, resonance=r)
Once in a shift list, you can set the value for these resonances (as
they are linked to no peaks) and then assign with them.
Otherwise it may be easier to delete the shiftless resonances, as they
have no chemical shift data or peak links (and assuming they don't hold
other useful information), and make new resonances where you expect them
to appear in the spectra.
T.
-------------------------------------------------------------------------------
Dr Tim Stevens Email: [log in to unmask]
Department of Biochemistry [log in to unmask]
University of Cambridge Phone: +44 1223 766022 (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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