----- Original Message -----
From: Tim Stevens <[log in to unmask]>
Date: Friday, March 30, 2007 10:55 pm
Subject: Re: How to use "experiment series" for ligand titrations?
> > So I loaded a bunch of HSQCs corresponding to a particular "series"
> > (two ligand titrations, one pH titration) and divided them into
> > corresponding "experimental series", assigning a separate shift list
> > to each spectrum. But how do I proceed from here? Specifically:
> >
> > - how can I "follow" a peak and propagate its assignment across the
> > entire series? Obviously by the end of the series, the new shifts
> will> be way out of the tolerances of the original spectrum.
> >
> > - can I use the "Follow shift changes" dialog for ligand titrations?
>
> Yes. This is the place. It will group series of peaks, assign them and
> extract the shift changes.
>
>
> > There's a couple of fitting curves to select from but nothing
> that seems
> > to apply to ligand titrations (eg, the Langmuir adsorption
> equation).
> I'll talk with Wayne and see if we can put this in soon.
>
> In the mean time maybe try some of the existing functions - they
> may be
> close enough for finding and assigning some of the groups.
>
> T.
Hi Tim,
but how exactly do you do it? Is there an online help page available for
this function (clicking in our installation on the "help" button in the
FollowShiftChanges dialogue just opens up an empty help window...). What
are peak groups, and how do you use them?
We are in the situation where we have 25 HSQCs loaded in (pH titration),
with 25 peak lists, but when we open FollowShiftChanges it complains
that "there is only one shift list, do you want to create the rest?".
Sure enough, after clicking "yes", "Measurement lists" shows 25 shift
lists and only one of them has peaks in it, but peaks from 3 HSQCs
(that's how many we have assigned at the moment).
What exactly is the difference between shift lists and peak lists, and
how do you get the program to put new peaks in the correct list? If we
delete the peaks from the second and third HSQC in shiftlist1, and use
"copy assignments" the peaks still end up in peaklist2(shiftlist1)
instead of shiftlist2...
Any help for a confused titrator would be greatly appreciated.
Cheers,
Horst Joachim Schirra
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/ Dr. sc. nat. Horst Joachim Schirra Phone: (+61)7/3346-2021 /
/ Queensland Smart State Fellow Fax: (+61)7/3346-2101 /
/ Institute for Molecular Bioscience /
/ University of Queensland email: [log in to unmask] /
/ Brisbane QLD 4072, Australia http://www.uq.edu.au/~uqhschir /
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