A very happy new year to all
Generally the fitting is done using theoretical standards. For that in
Artemis, we give input as crystallographic data. But If we want to use an
experimental standard instead of
theoretical standard, how that can be done. Is it possible to use
experimental standard in
On Monday 04 January 2010, 09:15:37 am, abhijeet gaur wrote:
Generally the fitting is done using theoretical standards. For that in
Artemis, we give input as crystallographic data. But If we want to use an
experimental standard instead of
theoretical standard, how that can be done. Is it
I know of one very obscure conference proceeding describing what you are
looking for. It was written during pre-Artemis times but the method can be used
with Artemis, of course.
A. I. Frenkel, M. Vairavamurthy, and M. Newville,
A study of the coordination environment in aqueous cadmium-thiol
Hi Fiona,
An experimental standard is a spectrum of a known material (the term
is also often used for the known material itself, in addition to its
spectrum). If you use Athena to do a linear combination fit, you are
most commonly using experimental standards to do it.
A theoretical
An experimental standard is an EXAFS spectrum of a known compound. If you pick the right known compound (and if such exists) then
you have an isolatable shell consisting only of scattering from one kind of atom, with
the others being at distances sufficiently different so that one can
Thank you, Matthew.
As they say in Russia, everything new is well forgotten old.
Seriously, that paper was really how to use FEFFIT for both experimental and
theoretical standards, not just theoretical.
A.
- Original Message -
From: ifeffit-boun...@millenia.cars.aps.anl.gov
Re: [Ifeffit] Fitting using Experimental standardAh, I see. I think Artemis
has some way of putting in experimental phase and amp, but that may be just to
make a corrected FT. Is that so?
Otherwise, I suppose it should be possible to write a fake FEFF path file and
read it in. I guess that's
I doctored FEFF path.
Not sure if Artemis offers anything better and less intrusive than this trick
but I think it is still the only way to use experimental standards for fits
(other than the ratio method that is implemented in athena as Bruce desribed,
which is used for monoatomic shells
I wonder if some kind soul with some programming time to spare (ha ha) could
write a program to do that. It would be relatively simple,
but does need the knowledge of how to write a FEFF path. It would ask
questions like where the phase and amp files are, what k-power
was used, what the
