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Estimating a Set of Pure XANES Spectra from Multicomponent Chemical Mixtures Using a Transformation Matrix-Based Approach

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Synchrotron Radiation Science and Applications

Part of the book series: Springer Proceedings in Physics ((SPPHY,volume 220))

Abstract

In this work, we propose a new method for the analysis of time-resolved X-ray absorption near edge structure (XANES) spectra. It allows to decompose an experimental dataset as the product of two matrices: a pure spectral matrix, composed by XANES spectra associable to well-defined chemical species/sites, and their related concentration profiles. This method combines the principal component analysis and the application of a transformation matrix whose elements are directly accessible by the user. We demonstrate the potential of this approach applying it to a series of XANES spectra acquired during the direct conversion of methane to methanol (DMTM) over a Cu-exchanged zeolite characterized by the ferrierite topology. Possibilities and limitations of this methodology are discussed together with a critical comparison with the Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) algorithm that, in the field of X-ray absorption spectroscopy (XAS), is imposing itself as a widely used method for spectral decomposition.

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Acknowledgements

AAG and SAG acknowledge the Russian Foundation for Basic Research (project № 20-32-70227) for the financial support. We are grateful to D. Pappas (University of Oslo) for the fruitful discussions about the chemical interpretation of the results obtained using the approach described in this article.

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Authors and Affiliations

  1. Department of Chemistry, INSTM Reference Center and NIS and CrisDi Interdepartmental Centers, University of Torino, Via P. Giuria 7, 10125, Turin, Italy

    Andrea Martini & Elisa Borfecchia

  2. The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, 344090, Rostov-on-Don, Russia

    Andrea Martini, Alexander A. Guda, Sergey A. Guda & Alexander V. Soldatov

  3. Institute of Mathematics, Mechanics and Computer Science, Southern Federal University, Milchakova 8a, 344090, Rostov-on-Don, Russia

    Sergey A. Guda

  4. Dipartimento di Chimica, Università di Roma “La Sapienza”, P.le A. Moro 5, 00185, Rome, Italy

    Anastasiia Dulina, Francesco Tavani & Paola D’Angelo

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  1. Andrea Martini
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Correspondence to Andrea Martini .

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Editors and Affiliations

  1. Physics Division, School of Science and Technology, University of Camerino, Camerino, Macerata, Italy

    Andrea Di Cicco

  2. Geology Division, School of Science and Technology, University of Camerino, Camerino, Macerata, Italy

    Gabriele Giuli

  3. Physics Division, School of Science and Technology, University of Camerino, Camerino, Macerata, Italy

    Angela Trapananti

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Martini, A. et al. (2021). Estimating a Set of Pure XANES Spectra from Multicomponent Chemical Mixtures Using a Transformation Matrix-Based Approach. In: Di Cicco, A., Giuli, G., Trapananti, A. (eds) Synchrotron Radiation Science and Applications. Springer Proceedings in Physics, vol 220. Springer, Cham. https://doi.org/10.1007/978-3-030-72005-6_6

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