On Sun, Mar 22, 2015 at 12:44 PM, Scott Calvin
One side-comment from me:
On Mar 22, 2015, at 12:52 PM, Matt Newville
wrote: N and S02 are always 100% correlated (mathematically, not merely by the finite k range).
Matt is saying that N and S02 are always 100% correlated *for a single path*. But in some situations you might know N for one path but not others. For example, you might know that the absorbing atom is octahedrally coordinated to oxygen but not be as certain as to next-nearest neighbors, or that there are copper atoms on the corners of a simple cubic lattice with a mixture of atoms at other positions. In cases like that, both N for all paths but one and S02 can be fit without 100% correlation.
Yes, I completely agree with Scott -- this is a good point that I neglected. In addition to looking at multiple shells, one might also consider using temperature or pressure dependence to separate N*S02 and sigma2. Those aren't without assumptions, and still don't remove the inherent correlation, but are useful approaches. The degeneracy of multiple-scattering paths can often be constrained in
terms of the coordination numbers for direct-scattering paths, which can further reduce (not “break”) the correlation.
In terms of the main question, I agree with Matt: I don’t think there’s much point in using the line-crossing technique nowadays; fitting using multiple k-weights simultaneously accomplishes the same thing but is a bit easier to interpret statistically.
—Scott Calvin Sarah Lawrence College
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--Matt