International Tables for Crystallography


ESTRA and FitEXA
Carlo Meneghini, Settimio Mobilio, Fabrizio Bardelli and Carmelo Prestipino. International Tables for Crystallography (2024). Vol. I [ doi:10.1107/S1574870720003377 ]

Abstract

ESTRA and FitEXA are two programs devoted to the extraction of the extended X-ray absorption fine-structure (EXAFS) signal from an X-ray absorption spectrum and to quantitative shell-fitting analysis via a least-squares refinement procedure, respectively. The ESTRA program contains independent modules to read, convert and pre-treat the experimental data, and to calculate the structural EXAFS signal. FitEXA allows multi-shell data refinement with flexibility in the choice of the model distribution function. It is based on the well established MINUIT package that allows versatility in the minimization procedures and accurate monitoring of the statistical uncertainties in the refined parameters and of the correlations among them. FitEXA also provides statistical indicators about the best-fit quality, in particular the Akaike information criterion number, which can be used to compare different structural models. Recently, a graphical user interface has been implemented to simplify its use.


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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.