Development and exploration of a new methodology for the fitting and analysis of XAS data.

Development and exploration of a new methodology for the fitting and analysis of XAS data. Delgado-Jaime, M., U. & Kennepohl, P. J. Synchrotron Rad., 17(1):119-28, International Union of Crystallography, 1, 2010.

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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.

@article{
 title = {Development and exploration of a new methodology for the fitting and analysis of XAS data.},
 type = {article},
 year = {2010},
 keywords = {Method Development,X-ray Absorption Spectroscopy},
 pages = {119-28},
 volume = {17},
 websites = {http://www.pubmedcentral.nih.gov/articlerender.fcgi?artid=2816928&tool=pmcentrez&rendertype=abstract,http://dx.doi.org/10.1107/S090904950904655X},
 month = {1},
 publisher = {International Union of Crystallography},
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 created = {2017-09-06T15:15:22.260Z},
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 notes = {<b>From Duplicate 2 ( <i>Development and exploration of a new methodology for the fitting and analysis of XAS data.</i> - Delgado-Jaime, Mario Ulises; Kennepohl, Pierre )<br/></b><br/><b>From Duplicate 1 ( <i>Development and exploration of a new methodology for the fitting and analysis of XAS data</i> - Delgado-Jaime, Mario Ulises; Kennepohl, Pierre )<br/></b><br/><b>From Duplicate 1 ( <i>Development and exploration of a new methodology for the fitting and analysis of XAS data</i> - Delgado-Jaime, M U; Kennepohl, Pierre )<br/></b>},
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 private_publication = {false},
 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.},
 bibtype = {article},
 author = {Delgado-Jaime, Mario Ulises and Kennepohl, Pierre},
 doi = {10.1107/S090904950904655X},
 journal = {J. Synchrotron Rad.},
 number = {1}
}

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