[Ifeffit] Problems with fitting in ATHENA for XANES
Matthew Marcus
mamarcus at lbl.gov
Mon May 8 11:44:07 CDT 2006
OK, I'll weigh in:
>
> Peak fitting is often useful in a situation where the physical structure
> is
> known only partially. If some feature of the spectrum changes in response
> to
> changes in some extrinsic parameter (polarization, temperature, or some
> such)
> then peak fitting can be a good way to quantify that response.
I think that PCA is a better way of quantifying the change with respect to
an independent variable. For one thing,
it tells you whether you can describe the change as a shift between two
end-members, as in the reduction example,
or whether you would need something more complicated. The obvious 'more
complicated' is a combination of
more species, for instance an initial form, a final species, and an
intermediate for a reaction. However, another
possibility, depending on the system, is some continous change in the
structure, for instance, a bond angle which
moves, so that one always has a single species, but that species changes.
That could look enough like a combination
to fool you. I don't know how to distinguish this sort of thing from a
variable combination without knowing the science
behind the system.
For polarization, symmetry arguments would tell you that the data should be
describable as a combination of two
or three contributions, depending on what angle is being varied and what the
symmetry of the system is.
mam
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