The uncertainties reported by Artemis include as 'noise' the systematic
deviation of FEFF calculation from the real thing. Even if FEFF were
perfect, those FEFF calcs haven't been through the mutilations inflicted
by data reduction, such as spline fitting. What I've done when looking
at closely-related systems such as the same thing at differing
temperatures is shell-by-shell fitting with one of them as reference.
For an example of this kind of thing, see:
Aruguete, D. M., Marcus, M. A., Li, L.S., Williamson, A., Fakra, S.,
Gygy, F., Galli, G, A, Alivisatos, A. P. (2007) "Surface structure of
CdSe nanorods revealed by combined X-ray absorption fine structure
measurements and ab Initio calculations", J. Phys. Chem. C 111(1),75-79
and supporting information
The SI has details about how the fits were done. In this case, the
different spectra didn't refer to differing temperatures but rather
different polarization directions.
mam
On 4/11/2020 10:40 AM, George Sterbinsky wrote:
Hello,
As is well known, EXAFS is more accurate at determining relative changes
in bond lengths than absolute changes in bond lengths due to cancelation
of systematic errors in relative comparisons. When comparing the
relative changes in bond lengths determined from EXAFS fits, as one
might for a temperature series for example, is it appropriate to use the
uncertainties returned by Artemis?
My question arises in part from Phys Rev Lett vol. 100 pg. 055901
(2008), where the authors state that errors for changes in bond length
in a temperature series were determined by empirical means rather than
statistical means. This then raises the question as to if the authors
believe that statistical means would overestimate the error. My
inclination is to think that the uncertainties reported by Artemis would
be appropriate because of the scaling by the square root of reduced chi
squared. However, I want to see what others think about this before
committing to it.
Thank you,
George
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