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Strategies and Considerations for Least-Squares Analysis of Total Scattering Data

[Image: see text] 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 distribut...

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Autores principales: Chepkemboi, Carolyne, Jorgensen, Kyle, Sato, Janell, Laurita, Geneva
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9089679/
https://www.ncbi.nlm.nih.gov/pubmed/35572759
http://dx.doi.org/10.1021/acsomega.2c01285
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author Chepkemboi, Carolyne
Jorgensen, Kyle
Sato, Janell
Laurita, Geneva
author_facet Chepkemboi, Carolyne
Jorgensen, Kyle
Sato, Janell
Laurita, Geneva
author_sort Chepkemboi, Carolyne
collection PubMed
description [Image: see text] 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.
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spelling pubmed-90896792022-05-12 Strategies and Considerations for Least-Squares Analysis of Total Scattering Data Chepkemboi, Carolyne Jorgensen, Kyle Sato, Janell Laurita, Geneva ACS Omega [Image: see text] 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. American Chemical Society 2022-04-18 /pmc/articles/PMC9089679/ /pubmed/35572759 http://dx.doi.org/10.1021/acsomega.2c01285 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Chepkemboi, Carolyne
Jorgensen, Kyle
Sato, Janell
Laurita, Geneva
Strategies and Considerations for Least-Squares Analysis of Total Scattering Data
title Strategies and Considerations for Least-Squares Analysis of Total Scattering Data
title_full Strategies and Considerations for Least-Squares Analysis of Total Scattering Data
title_fullStr Strategies and Considerations for Least-Squares Analysis of Total Scattering Data
title_full_unstemmed Strategies and Considerations for Least-Squares Analysis of Total Scattering Data
title_short Strategies and Considerations for Least-Squares Analysis of Total Scattering Data
title_sort strategies and considerations for least-squares analysis of total scattering data
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9089679/
https://www.ncbi.nlm.nih.gov/pubmed/35572759
http://dx.doi.org/10.1021/acsomega.2c01285
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