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Spectral Decomposition of X-ray Absorption Spectroscopy Datasets: Methods and Applications

by 1,2,* and 1,*
1
Department of Chemistry, NIS Center and INSTM Reference Center, University of Turin, via P. Giuria 7, 10125 Turin, Italy
2
The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, 344090 Rostov-on-Don, Russia
*
Authors to whom correspondence should be addressed.
Crystals 2020, 10(8), 664; https://doi.org/10.3390/cryst10080664
Received: 17 June 2020 / Revised: 16 July 2020 / Accepted: 17 July 2020 / Published: 1 August 2020
(This article belongs to the Special Issue Multivariate Analysis Applications to Crystallography)
X-ray absorption spectroscopy (XAS) today represents a widespread and powerful technique, able to monitor complex systems under in situ and operando conditions, while external variables, such us sampling time, sample temperature or even beam position over the analysed sample, are varied. X-ray absorption spectroscopy is an element-selective but bulk-averaging technique. Each measured XAS spectrum can be seen as an average signal arising from all the absorber-containing species/configurations present in the sample under study. The acquired XAS data are thus represented by a spectroscopic mixture composed of superimposed spectral profiles associated to well-defined components, characterised by concentration values evolving in the course of the experiment. The decomposition of an experimental XAS dataset in a set of pure spectral and concentration values is a typical example of an inverse problem and it goes, usually, under the name of multivariate curve resolution (MCR). In the present work, we present an overview on the major techniques developed to realize the MCR decomposition together with a selection of related results, with an emphasis on applications in catalysis. Therein, we will highlight the great potential of these methods which are imposing as an essential tool for quantitative analysis of large XAS datasets as well as the directions for further development in synergy with the continuous instrumental progresses at synchrotron sources. View Full-Text
Keywords: XAS; XANES; spectral decomposition; PCA; MCR; in situ/operando; catalysis XAS; XANES; spectral decomposition; PCA; MCR; in situ/operando; catalysis
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MDPI and ACS Style

Martini, A.; Borfecchia, E. Spectral Decomposition of X-ray Absorption Spectroscopy Datasets: Methods and Applications. Crystals 2020, 10, 664. https://doi.org/10.3390/cryst10080664

AMA Style

Martini A, Borfecchia E. Spectral Decomposition of X-ray Absorption Spectroscopy Datasets: Methods and Applications. Crystals. 2020; 10(8):664. https://doi.org/10.3390/cryst10080664

Chicago/Turabian Style

Martini, Andrea; Borfecchia, Elisa. 2020. "Spectral Decomposition of X-ray Absorption Spectroscopy Datasets: Methods and Applications" Crystals 10, no. 8: 664. https://doi.org/10.3390/cryst10080664

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