[Ifeffit] program

[Bruce Ravel]

On Friday, March 30, 2012 02:46:38 am KONG Quingyu wrote:
> We recently collected 3000 EXAFS spectra to follow a chemical reaction
> process, we would like to fit the experimental data with reference spectra
> using linear combination fitting. Does anyone know there are available or
> commercial program to normalize the data and make linear combination
> fitting. We tried to do it with Athena manually, but 3000 spectra take a
> long time for us and it is not a practical way.

Hi Qingyu,

Carlo is correct, Demeter could be used to write a special purpose
program for automating this sort of thing.  The performance in terms
of speed may not be exactly what you want, but the performance in
terms of quickly prototyping a program to process and analyze a large
data volume is excellent.

The Demeter code base comes with extensive (although still incomplete)
documentation as well as plenty of example scripts, including
examples for the individual chores you mention above.

Here's Demeter's documentation: http://bruceravel.github.com/demeter/


As a closing comment, isn't it somehow strange that you and your
colleagues went to all the trouble of building a fancy dispersive
beamline without thinking ahead about how you were going to analyze
your data?

B


-- 

 Bruce Ravel  ------------------------------------ bravel at bnl.gov

 National Institute of Standards and Technology
 Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
 Building 535A
 Upton NY, 11973

 My homepage:    http://xafs.org/BruceRavel
 EXAFS software: http://cars9.uchicago.edu/ifeffit/Demeter