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Use of Bayesian Inference in Crystallographic Structure Refinement via Full Diffraction Profile Analysis

A Bayesian inference method for refining crystallographic structures is presented. The distribution of model parameters is stochastically sampled using Markov chain Monte Carlo. Posterior probability distributions are constructed for all model parameters to properly quantify uncertainty by appropria...

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Detalles Bibliográficos
Autores principales: Fancher, Chris M., Han, Zhen, Levin, Igor, Page, Katharine, Reich, Brian J., Smith, Ralph C., Wilson, Alyson G., Jones, Jacob L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4994022/
https://www.ncbi.nlm.nih.gov/pubmed/27550221
http://dx.doi.org/10.1038/srep31625
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author Fancher, Chris M.
Han, Zhen
Levin, Igor
Page, Katharine
Reich, Brian J.
Smith, Ralph C.
Wilson, Alyson G.
Jones, Jacob L.
author_facet Fancher, Chris M.
Han, Zhen
Levin, Igor
Page, Katharine
Reich, Brian J.
Smith, Ralph C.
Wilson, Alyson G.
Jones, Jacob L.
author_sort Fancher, Chris M.
collection PubMed
description A Bayesian inference method for refining crystallographic structures is presented. The distribution of model parameters is stochastically sampled using Markov chain Monte Carlo. Posterior probability distributions are constructed for all model parameters to properly quantify uncertainty by appropriately modeling the heteroskedasticity and correlation of the error structure. The proposed method is demonstrated by analyzing a National Institute of Standards and Technology silicon standard reference material. The results obtained by Bayesian inference are compared with those determined by Rietveld refinement. Posterior probability distributions of model parameters provide both estimates and uncertainties. The new method better estimates the true uncertainties in the model as compared to the Rietveld method.
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spelling pubmed-49940222016-08-30 Use of Bayesian Inference in Crystallographic Structure Refinement via Full Diffraction Profile Analysis Fancher, Chris M. Han, Zhen Levin, Igor Page, Katharine Reich, Brian J. Smith, Ralph C. Wilson, Alyson G. Jones, Jacob L. Sci Rep Article A Bayesian inference method for refining crystallographic structures is presented. The distribution of model parameters is stochastically sampled using Markov chain Monte Carlo. Posterior probability distributions are constructed for all model parameters to properly quantify uncertainty by appropriately modeling the heteroskedasticity and correlation of the error structure. The proposed method is demonstrated by analyzing a National Institute of Standards and Technology silicon standard reference material. The results obtained by Bayesian inference are compared with those determined by Rietveld refinement. Posterior probability distributions of model parameters provide both estimates and uncertainties. The new method better estimates the true uncertainties in the model as compared to the Rietveld method. Nature Publishing Group 2016-08-23 /pmc/articles/PMC4994022/ /pubmed/27550221 http://dx.doi.org/10.1038/srep31625 Text en Copyright © 2016, The Author(s) http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Fancher, Chris M.
Han, Zhen
Levin, Igor
Page, Katharine
Reich, Brian J.
Smith, Ralph C.
Wilson, Alyson G.
Jones, Jacob L.
Use of Bayesian Inference in Crystallographic Structure Refinement via Full Diffraction Profile Analysis
title Use of Bayesian Inference in Crystallographic Structure Refinement via Full Diffraction Profile Analysis
title_full Use of Bayesian Inference in Crystallographic Structure Refinement via Full Diffraction Profile Analysis
title_fullStr Use of Bayesian Inference in Crystallographic Structure Refinement via Full Diffraction Profile Analysis
title_full_unstemmed Use of Bayesian Inference in Crystallographic Structure Refinement via Full Diffraction Profile Analysis
title_short Use of Bayesian Inference in Crystallographic Structure Refinement via Full Diffraction Profile Analysis
title_sort use of bayesian inference in crystallographic structure refinement via full diffraction profile analysis
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4994022/
https://www.ncbi.nlm.nih.gov/pubmed/27550221
http://dx.doi.org/10.1038/srep31625
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