About estimation of fitted parameters' statistical uncertainties in EXAFS. Critical approach on usual and Monte Carlo methods.
An important step in X-ray absorption spectroscopy (XAS) analysis is the fitting of a model to the experimental spectra, with a view to obtaining structural parameters. It is important to estimate the errors on these parameters, and three methods are used for this purpose. This article presents the conditions for applying these methods. It is shown that the usual equation Sigma = 2H(-1) is not applicable for fitting in R space or on filtered XAS data; a formula is established to treat these cases, and the equivalence between the usual formula and the brute-force method is evidenced. Lastly, the problem of the nonlinearity of the XAS models and a comparison with Monte Carlo methods are addressed.
Curis
Emmanuel
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Laboratoire de Biomathématique, Faculté de Pharmacie, Université René Descartes, Paris, France. emmanuel.curis@univ-paris5.fr
Bénazeth
Simone
S