I have recently collected EXAFS spectra of uranium on a
FeS2 surface. Using principal component
analysis of the XANES and k3-weighted EXAFS spectra, I have found that there are
two uranium species which compose the spectra. As a first tentative guess, I
believe these two uranium species are uraninite (UO2(c)) and a uranyl species. I
would like now to fit the fourier transform functions (real parts and
magnitudes) using the theoretical paths and path degeneracies created by feff,
and use the amplitude reduction factor S02 as a fitting parameter to derive the
relative amounts of the two uranium species in my samples.
Normally, this
S02 is taken as a constant (between 0.7 and 1.0), and the path degeneracies are
fitted. So normally, S02 is not really a fitting parameter (some papers derive
it even with theoretical functions). However, given the fact that S02 and N are
completely correlated, I think it is justified to use this approach.
Can someone
comment on this?
Many thanks in
advance,
Christophe