> 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.
Actually, these resonances have peaks assigned to them. They were
created after the bulk of the other resonances were imported from a
sparky project (into a new ShiftList). At least thats what I believe, I
can't recall the history of the project a that detail.
The problem is not that these resonances have no shifts but that they
belong to the wrong (in this case no specified) ShiftList.
Christoph
--
--------------------------------------------------------------------
Christoph Brockmann
Leibnitz-Institut fuer Molekulare Pharmakologie (FMP)
Robert Roessle Str. 10
D-13125 BERLIN, Germany
phone: +49-30-94793-223
email: [log in to unmask]
--------------------------------------------------------------------
|