Extended pseudo-Voigt function for approximating the Voigt profile

Abstract

The formula of the pseudo-Voigt function expressed by a weighted sum of Gaussian and Lorentzian functions is extended by adding two other types of peak functions in order to improve the accuracy when approximating the Voigt profile. The full width at half-maximum (FWHM) values and mixing parameters of the Gaussian, the Lorentzian and the other two component functions in the extended formula can be approximated by polynomials of a parameter ρ = ΓL/(ΓG+ ΓL), where ΓGand ΓLare the FWHM values of the deconvoluted Gaussian and Lorentzian functions, respectively. The maximum deviation of the extended pseudo-Voigt function from the Voigt profile is within 0.12% relative to the peak height when sixth-order polynomial expansions are used. The systematic errors of the integrated intensity ΓGand ΓL, estimated by fitting the extended formula to Voigt profiles, are typically less than 1/10 of the errors arising from the application of the original formula of the pseudo-Voigt approximation proposed by Thompsonet al.[J. Appl. Cryst.(1987),20, 79–83], while the time required for computation of the extended formula is only about 2.5 relative to the computation time required for the original formula.