Re: software for chemical exchange linwidth simulation

From: Eugenio Alvarado <ealva_at_equi.ucr.ac.cr>
Date: Tue, 17 Feb 2004 10:03:24 -0600

See "Mexico" by Alex Bain in the link below:

http://www.chemistry.mcmaster.ca/faculty/bain/exchange.html

and also the compilation of educational nmr software:

http://www.york.ac.uk/depts/chem/services/nmr/edusoft.html

-- 
-------------------------------------------
Dr. Eugenio Alvarado         
Escuela de Química, UCR
San José, Costa Rica
-------------------------------------------
Quoting psandusk_at_purdue.edu:
> 
> Dear AMMRL,
> 
> A PI here at Purdue has asked if there is any software available to
> "model" 
> chemical exchange effects on linewidths. I would guess that he is
> looking for 
> a program that would take chemical shift differences, population
> differences, 
> and exchange rates as inputs, and return modeled spectra. Does anyone
> know of 
> anything of that sort, maybe in NMR Suite or VNMR? (Of course there are
> 
> equations that relate these parameters for calculations, but I think
> the PI is 
> looking for something in the way of a spectral simulation.)
> 
> My own thinking is that the best way to address questions of chemical
> exchange 
> would be to do a series of T1 and T2 measurements over a range of
> temperatures 
> at several different magnetic field strengths. Any thoughts about
> this?
> 
> Thanks very much for your help.
> 
> Peter Sandusky
> Purdue University 
> 
> 
> 

Received on Tue Feb 17 2004 - 09:14:10 MST