> I recently noticed that new formats appeared on the format pulldown in open
> spectra. But when we tried Bruker it didn't work and we went back converting
> to ucsf. All we did was select the processed file (i.e. 2rr or 3rrr) and
> that was it.
> Has anyone tried this option already?
I've gotten it to work in the past. Maybe send Wayne the file and we'll
see if we can work out what's amiss.
> Another point: I recently had the same problem with titrations as mentioned
> in a recent posting: first I had problems to assign peaks because they had
> shifted too far, so that I had to make new peaklists for each of them. I
> then only found rather bizarre functions to fit the lists.
> In my personal experience I have never seen chemical shifts change
> exponentially or linear.
Firstly, we've just started by presenting all the options we have. This
makes things simpler to code. There is no special thought behind the
matter.
Linear relationships work well for temperature series, the one in the
tutorial data for example.
> I completely concur with the rescent request for some kind of proper
> binding curve.
Just a matter of time...
> Now, many people might require many different binding curves and in
> addition to updating the documentation the CCPNMR crew would be busy
> adding new equations for ever more involved titrations. Would there be
> an option for users to add their own equation?
We've had a few requests for this. I'm not sure if it is going to be more
work to do something completely generic than to add functions on request.
Wayne can maybe answer this. He has said in the past that a generic system
would be tricky, including developing a syntax for describing the
equations.
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)
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Old Addenbrooke's Site +44 1223 364613 (home)
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United Kingdom http://www.pantonia.co.uk
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