title: Development and exploration of a new methodology for the fitting and analysis of XAS data.
abstract: 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.
authors.affiliation: The University of British Columbia, Department of Chemistry, 2036 Main Mall, Vancouver, Canada BC V6T 1Z1.
authors.forename: Mario Ulises
authors.initials: MU
authors.lastname: Delgado-Jaime
authors.forename: Pierre
authors.initials: P
authors.lastname: Kennepohl
mesh_terms: D000465:Algorithms; D003627:Data Interpretation, Statistical; D009716:Numerical Analysis, Computer-Assisted; D012984:Software; D012985:Software Design; D056928:X-Ray Absorption Spectroscopy / Q000379:methods*