> >This is what you do do. Manually select the peak 'group' (by dragging the
> >box around the peaks with left mouse button) then click on
> >r:assign:propogate assignments.
> >
> >This group will then behave exactly the same as all the groups picked using
> >Follow Shift Changes.
>
> I'm aware of that, but it only works within the (narrow) tolerances of the
> spectra. So, should I just greatly increase the tolerances for all the
> spectra in my titration series?
I recommend putting the spectra under different shift lists and leaving
the tolerances alone. Using the Follow Shift Changes popup initially will
setup the shift lists appropriately.
> Also that makes me nervous because there's no feedback that the assignment
> is propagated to a DIFFERENT shift list. A visual clue (ex: font colors for
> the assignment labels that match matching the color of the spectrum in the
> toolbar?) would be helpful.
Your knowledge of which shift list goes with which experiment comes from
the Edit Experiments table. This is something you setup consciously before
you propagate outside normal tolerances. And if you're worried you can
move any experiment to any shift list at any time.
You can set the peak annotation colours for any peak list to whathever you
like in Menu::Crosspeaks::Current Peak List.
> IMO an option for "forced propagation", that ignores tolerances and just
> copies the assignment of a peak (in all dimensions) to all other selected
> peaks would be handy.
I disagree entirely. I think this would be asking for trouble in many
areas.
The shift list system is specially built for titrations and the like.
This way you don't have to pretend that the shifts are all the same when
there really are differences. I'd be more worried about ignoring
tolerances than using shift lists.
> A safeguard could be that this only works if the peaks belong to
> different shift lists... just an idea.
It already does work if the shifts belong to different lists. If a
resonance has never been seen for a given shift list then it is always
allowed because there's nothing to disobey a tolerance: tolerance
comparison is only within a shift list.
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
-------------------------------------------------------------------------------
------ +NH3CH(CH(CH3)OH)C(O)NHCH(CH(CH3)CH2CH3)C(O)NHCH(CH2CH2SCH3)CO2- -------
-------------------------------------------------------------------------------
|