An asymmetric fitting function for condensed-phase Raman spectroscopy

The Analyst
Vitaly I Korepanov, Daria M Sedlovets

Abstract

Asymmetric lineshapes are experimentally observed in the Raman spectra of different classes of condensed matter. Determination of the peak parameters, typically done with symmetric pseudo-Voigt functions, in such situations yields unreliable results. While a wide choice of asymmetric fitting functions is possible, for the function to be practically useful, it should satisfy several criteria: simple analytic form, minimum parameters, description of the symmetric shape as "zero case", estimation of the desired peak parameters in a straightforward way and, above all, adequate description of the experimental data. In this work we formulate the asymmetric pseudo-Voigt function by damped perturbation of the original symmetric shapes with one asymmetry-related parameter. The damped character of the perturbation ensures by construction consistent behavior of the line tails. We test the asymmetric function by fitting the experimental Raman spectra. The results show that the function is able to describe a wide range of experimentally observed asymmetries for different natures of asymmetric broadening, including 3D and 2D crystals, nanoparticles, polymers, and molecular solids and liquids.

References

Feb 13, 2007·Nature Materials·Simone PisanaFrancesco Mauri
Apr 22, 2009·Proceedings of the National Academy of Sciences of the United States of America·Mingyuan HuangJames Hone
Oct 11, 2015·Methods in Molecular Biology·Joseph D Handen, Igor K Lednev

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Citations

Nov 26, 2019·Analytical Chemistry·Elyse M Kleist, Timothy M Korter
Feb 5, 2021·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Sergey M KuznetsovArnulf Materny
Oct 24, 2020·The Journal of Organic Chemistry·Rajarshi MondalDavid E Herbert

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