> In Analysis the "Assign peak" function already knows to look at the correct
> position for the aliased peak so if a shift list was exported in connection
> with a specific NOESY experiment (so the ppm limits for that experiment are
> known) then I wondered if it could be possible to adjust the chemical shifts
> of folded/aliased shifts to there position within that spectra (i.e. make a
> shiftlist for each peak list).
Hi Ben,
Getting the aliased peak positions is easy in the Data Model, and creating
separate shift lists for each NOESY spectrum is possible, but this all
seems a bit of a faff for what I see as a deficiency in the structure
calculation software.
> (The reason I asked was I have just found a signal at 11.1ppm, which is
> outside of my NOESY sweepwidth so I am wondering what is the easiest way to
> incorporate it so that it is used in my 13C noesy. I am going to change it
> manually in one shiftlist to the aliased position, not a problem with one
> peak but it made me think...)
Sure, in the general case when trying to match unassigned peaks to shifts,
you ought to consider that the peak might be aliased, but if you know here
that it really is aliased, then I would unalias it.
Would having the peak at its aliased position not mean that it can
potentially match the wrong shifts? Maybe I'm missing something here...
> I also thought that if this was possible then it may get around the problem
> of trying to use folded and aliased spectra in Aria?
With the next version of ARIA you can use CCPN constraint lists directly
in the violation analysis, as you do with peak lists currently. Thus you
will be able to do the shift matching in Analysis, which does consider
that NOE peaks may be aliased.
T.
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Dr Tim Stevens Email: [log in to unmask]
Department of Biochemistry [log in to unmask]
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