Open AccessDevelopment and exploration of a new methodology for the fitting and analysis of XAS data
Author(s) -
DelgadoJaime Mario Ulises,
Kennepohl Pierre
Publication year - 2010
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s090904950904655x
Subject(s) - x ray absorption spectroscopy , computer science , xanes , context (archaeology) , calibration , enhanced data rates for gsm evolution , monte carlo method , reverse monte carlo , function (biology) , synchrotron , matlab , data mining , algorithm , absorption spectroscopy , spectroscopy , physics , optics , mathematics , artificial intelligence , statistics , neutron diffraction , paleontology , quantum mechanics , evolutionary biology , diffraction , biology , operating system
A new data analysis methodology for X‐ray absorption near‐edge spectroscopy (XANES) is introduced and tested using several examples. The methodology has been implemented within the context of a new Matlab ‐based program discussed in a companion related article [Delgado‐Jaime et al. (2010), J. Synchrotron Rad. 17 , 132–137]. The approach makes use of a Monte Carlo search method to seek appropriate starting points for a fit model, allowing for the generation of a large number of independent fits with minimal user‐induced bias. The applicability of this methodology is tested using various data sets on the Cl K ‐edge XAS data for tetragonal CuCl 4 2− , a common reference compound used for calibration and covalency estimation in M —Cl bonds. A new background model function that effectively blends together background profiles with spectral features is an important component of the discussed methodology. The development of a robust evaluation function to fit multiple‐edge data is discussed and the implications regarding standard approaches to data analysis are discussed and explored within these examples.