Computer simulation approach to reliability and accuracy in EXAFS structural determinations

Abstract

The frequency distribution of different parameters of an EXAFS spectrum can be directly sampled by analysing a population of simulated spectra produced by adding computer-generated noise to a reference pattern. The procedure gives statistical estimators of the parameter obtained with different data processing strategies to test the performance of a strategy, to evaluate the bias introduced by random noise, and to clarify the amount of information actually contained in an experimental spectrum. Examples are given for the two simple local structures of an Ag atom sorrounded by two oxygens or by six iodines.