Publication Title

ACS Omega

Document Type

Article

Department or Program

Chemistry

Publication Date

1-1-2022

Abstract

The process of least-squares analysis has been applied for decades in the field of crystallography. Here, we discuss the application of this process to total scattering data, primarily in the combination of least-squares Rietveld refinements and fitting of the atomic pair distribution function (PDF). While these two approaches use the same framework, the interpretation of results from least-squares fitting of PDF data should be done with caution through carefully constructed analysis approaches. We provide strategies and considerations for applying least-squares analysis to total scattering data, combining both crystallographic Rietveld and fitting of PDF data, given in context with recent examples from the literature. This perspective is aimed to be an accessible document for those new to the total scattering approach, as well as a reflective framework for the total scattering expert.

Copyright Note

This is the publisher's version of the work. This publication appears in Bates College's institutional repository by permission of the copyright owner for personal use, not for redistribution.

Required Publisher's Statement

Original version is available from the publisher at: https://doi.org/10.1021/acsomega.2c01285

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