Re: NMRView peak adjustment

[Bruce Johnson <nmrview@xxxxxxx>]

Markus, Natalia, et al.

7.0.14 now includes a script which you can run as follows:

Nv_PeakPickFromPeaks list1 list2 dataset lvl

This takes an existing list "list1" and generates a new list "list2"  
by picking dataset specified by "dataset" at the threshold set by  
"lvl".  If you leave off dataset and lvl it will use the values from  
the active spectrum window.

It works by searching within the bounds of each peak in list1 to find  
the maximum intensity and then picking a new
peak starting at that position.

Foreach peak in list1 {
    Find position of maximum intensity within the footprint of the  
peak in the specified dataset. {
           Pick one peak in the dataset starting at the position of  
the maximum
    }
}

I've tested this with a little script (Nv_PeakRandomizeList list1  
fraction) which will randomize the position of each peak
a certain fraction of it's current bounds.

It's possible that if two peaks are close to each other it the new  
peak will correspond to the position of the wrong peak.

I'll probably also implement something that is closer to what you  
asked for, refining the position of a given list, but this was quick  
to do, and should be useful.


cheers,


Bruce


On Apr 10, 2007, at 10:57 AM, Markus Voehler wrote:

> Natalia
> Unfortunately I have not had any response so far.
> Markus
>
>
> On Apr 10, 2007, at 5:01 AM, Natalia Carulla wrote:
>
> > Dear Markus,
> >
> > I would also be interested in knowing about such a tool. I do  
> > quite a lot of HD exchange measurements and such a tool would also  
> > be extremely useful to me. Please let me know if someone answers  
> > you. Thank you very much in advance,
> >
> > Natàlia
> >
> > At 22:51 30/03/2007, you wrote:
> > > Bruce
> > >
> > > I am looking for a tool to re-fit peak values (bound, width and
> > > volumes) for an existing peak table after changing the level setting
> > > or reading the peaklist in for a different experiment. This is
> > > commonly the case for titrations or relaxation measurements. The fit
> > > command appears to re-center the peaks, including a re- 
> > > calculation of
> > > the width, but it does not re-adjust the bounds as far as I can  
> > > tell.
> > > This feature should be there for relaxation fitting data, but I can
> > > not find it to adjust single peak lists. (I have posted this  
> > > question
> > > some time ago and am still looking for an answer somewhere - Any
> > > input is greatly appreciated.)
> > >
> > > Greetings,
> > > Markus
> >
> > Natàlia Carulla, Ph.D.
> > ICREA Researcher at Institut de Recerca Biomèdica
> > Parc Científic de Barcelona
> > C/ Josep Samitier 1-5
> > 08028 Barcelona
> > Spain
> >
> > Tel.: +34-93-4037123
> > Fax: +34-93-4037126
> > www.icrea.es