> To rephrase in my own words. You want to assign a set of spectra with
> their corresponding molecule in (almost) the same way that you have
> already assigned a related, but separate, set of spectra to their
> corresponding, but similaly separate, molecule.
I have uploaded new versions of CopyChainAssignmentsPopup and
MoleculeBasic. When you copy or transfer assignments from one molecule
(chain) to another you can now specify which of the experiments, and hence
peak assignments, to transfer to the target molecule.
If the swapping of a resonance assignment from one molecule to another is
a pure transfer, i.e. nothing remains for the source molecule, then a new
resonance will not be made. Its atoms will just be switched.
If a resonance assignment is copied to the new molecule but some peak
assignments remain for the original molecule, then the resonance will be
duplicated. The new resonance will go with the new molecule and its shift
will be determined from the experiments that are associated with the new
molecule.
Note that if no experiments are associated with the target molecule, then
the resulting duplicated resonances will be without shifts.
Also, if transferred experiments use a separate shift list then, in cases
when resonances are duplicated, there may be many orphaned resonances in
this shift list (i.e. without peaks because they relate to a different
molecule).
So a typical order of events to split related spectra and assignments
between related molecules would be:
* Make a new molecule and chain
* Copy Peak Assignments from all the spectra that relate to the original
molecule to the spectra that relate to the new molecule.
* Copy Chain Assignments from original to new molecules, making sure
that only the relevant spectra will be associated with the new
molecule
* Delete any orphaned resonances in the shift list of the reassigned
spectra
T.
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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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