I want to thank those of you who responded to my inquiry about software
for fitting deuterium powder patterns. Here is a summary of the input I
got along with the original request:
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Original request:
I have started a project using solid-state deuterium NMR to study
dynamics of a sample and I am looking for ways to fit the powder line
shapes. There are many literature cites using either Fastpowder or
Turbopowder and both seem to originate with Robert Griffin's group at
MIT. Dr Griffin's group web page has the source code for these programs
but they are written in VAX Fortran. Before I spend a great deal of
time locating a compiler and getting the program to run I thought I
would see if anyone out there has more modern variation or even a binary
that would run either on a PC, Mac or a UNIX box. Anything that would
help would be appreciated.
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Response Summary:
I got several responses that indicated that they knew someone else who
might have gotten the code working on a PC or on a modern UNIX platform
but nothing direct. A couple of responses indicated that Bob Vold has
code which does essentially the same type of calculations (I did not
follow any of these leads).
I got a recommendation for a Fortran compiler (Absoft Pro Fortran) that would be a very good platform for compiling legacy code.
I got at least one lead on a MatLab version of the programs (which for
me was no better than the Fortran starting point).
The winning response was provided by Johannes Leisen at Georgia Tech:
"A very convenient way for the calculation of Deuterium NMR spectra is
NMR Weblab, which works right over the internet. <?xml:namespace prefix
= o ns = "urn:schemas-microsoft-com:office:office" />
You can find it at <
http://www.mpip-mainz.mpg.de/weblab/weblab.html>
http://www.mpip-mainz.mpg.de/weblab/weblab.html. This will at least take
care of simple jump models.
This should take care of the simple cases."
This web based program did the job for me. However, I noticed that
sometimes when the first simulation was run on a set of input values the
program gave an erroneous result. Multiple submissions of the same
values gave repeatable results after the first try.
Thanks to everyone who responded and special thanks to Johannes, who
pointed me to the Weblab site and to the H.W.Spiess group who kindly
provide access to Weblab.
Full Credit for Weblab: Dr. V. Macho and Dr. L. Brombacher, MPI für
Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany).
============================================
Perry J. Pellechia
Director of NMR Services
University of South Carolina
Department of Chemistry and Biochemistry
< <mailto:pellechia_at_sc.edu> mailto:pellechia_at_sc.edu>
< <
http://homer.chem.sc.edu/perry>
http://homer.chem.sc.edu/perry>
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Received on Tue Jul 20 2004 - 12:09:53 MST