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Kinetic Analysis and Resolution of Overlapping EPR Spectra

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Abstract

A new method for the resolution and quantitative kinetic analysis of overlapping electron paramagnetic (EPR) spectra, based on a combination of smoothing by B-splines and/or discrete cosine transformation and linear algebra methods for finding eigenvalues and eigenvectors of the covariance matrix using the Frobenius normal form with subsequent final basis adjustment by the Moore–Penrose pseudo-inverse matrix, is proposed. This algorithm does not require the use of the time-consuming multiple iterations of the least squares method. Our approach has been tested on several specific chemical systems including stable organic radicals and paramagnetic V4+ and VO2+ ions. In all the cases, the analysis of experimental EPR spectra demonstrated that the new approach produces good results.

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Acknowledgements

This work was performed within the framework of the Program of Fundamental Research of the Russian Academy of Sciences on the research issue of FRCCP RAS № 0082-2019-0014 (State reg. AAAA-A20-120021390044-2)

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Authors and Affiliations

  1. N.N. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, Moscow, Russia

    Sergey O. Travin & Alexander I. Kokorin

  2. Plekhanov Russian University of Economics, Moscow, Russia

    Alexander I. Kokorin

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  1. Sergey O. Travin
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  2. Alexander I. Kokorin
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Correspondence to Alexander I. Kokorin.

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Travin, S.O., Kokorin, A.I. Kinetic Analysis and Resolution of Overlapping EPR Spectra. Appl Magn Reson 53, 1069–1088 (2022). https://doi.org/10.1007/s00723-021-01426-y

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  • DOI: https://doi.org/10.1007/s00723-021-01426-y

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