Regularized weighted sine least-squares spectral analysis for gas electron diffraction data

19 July 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Here, we present a new approach for obtaining radial distribution functions (RDF) from the electron diffraction data using a regularized weighted sine least-squares spectral analysis (rwsLSSA). It allows for explicitly transferring the measured experimental uncertainties in the reduced molecular scattering function to the produced RDF. We provide a numerical demonstration, discuss the uncertainties and correlations in the RDFs, and suggest a regularization parameter choice criterion.

Keywords

gas electron diffraction
least-squares spectral analysis
radial distribution function

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