Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

A Simulation Independent Analysis of Single- and Multi-Component cw ESR Spectra

Aritro Sinha Roy
ORCID logo ,
Boris Dzikovski
,
Dependu Dolui
ORCID logo ,
Olga V Makhlynets
ORCID logo ,
Arnab Dutta
,
Madhur Srivastava
* ORCID logo
Version 1 : Received: 16 March 2023 / Approved: 21 March 2023 / Online: 21 March 2023 (11:56:00 CET)

A peer-reviewed article of this Preprint also exists.

Sinha Roy, A.; Dzikovski, B.; Dolui, D.; Makhlynets, O.; Dutta, A.; Srivastava, M. A Simulation Independent Analysis of Single- and Multi-Component cw ESR Spectra. Magnetochemistry 2023, 9, 112. Sinha Roy, A.; Dzikovski, B.; Dolui, D.; Makhlynets, O.; Dutta, A.; Srivastava, M. A Simulation Independent Analysis of Single- and Multi-Component cw ESR Spectra. Magnetochemistry 2023, 9, 112.

Abstract

Accurate analysis of continuous-wave electron spin resonance (cw ESR) spectra of biological or organic free-radicals and paramagnetic metal complexes is key to understand their structure-function relationships and electrochemical properties. Current method of analysis based on simulations often fail to extract the spectral information accurately. In addition, such analyses are highly sensitive to spectral resolution and artifacts, users’ defined input parameters and spectral complexity. We introduce a simulation-independent spectral analysis approach that enables broader application of ESR. We use a wavelet packet transform-based method for extracting g values and hyperfine (A) constants directly from cw ESR spectra. We show that our method overcomes the challenges associated with simulation-based methods for analyzing poorly / partially resolved and unresolved spectra, which is a common in most cases. The accuracy and consistency of the method are demonstrated on a series of experimental spectra of organic radicals and copper-nitrogen complexes. We showed that for a two-component system, the method identifies their individual spectral features even at a relative concentration of 5% for the minor component.

Keywords

ESR spectral analysis; hyperfine decoupling; resolution enhancement; wavelet packet transform; simulation-free spectra analysis

Subject

Chemistry and Materials Science, Electrochemistry

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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