Development and exploration of a new methodology for the fitting and analysis of XAS data |
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Authors: | Mario Ulises Delgado‐Jaime Pierre Kennepohl |
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Institution: | The University of British Columbia, Department of Chemistry, 2036 Main Mall, Vancouver, Canada BC V6T 1Z1 |
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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 CuCl42?, 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. |
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Keywords: | X‐ray absorption spectroscopy data analysis ligand K‐edge XAS normalization and background subtraction for XAS data |
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