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Estimating the difference between structure-factor amplitudes using multivariate Bayesian inference

In experimental research referencing two or more measurements to one another is a powerful tool to reduce the effect of systematic errors between different sets of measurements. The interesting quantity is usually derived from two measurements on the same sample under different conditions. While an...

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Autores principales: Katona, Gergely, Garcia-Bonete, Maria-José, Lundholm, Ida V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4850660/
https://www.ncbi.nlm.nih.gov/pubmed/27126118
http://dx.doi.org/10.1107/S2053273316003430
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author Katona, Gergely
Garcia-Bonete, Maria-José
Lundholm, Ida V.
author_facet Katona, Gergely
Garcia-Bonete, Maria-José
Lundholm, Ida V.
author_sort Katona, Gergely
collection PubMed
description In experimental research referencing two or more measurements to one another is a powerful tool to reduce the effect of systematic errors between different sets of measurements. The interesting quantity is usually derived from two measurements on the same sample under different conditions. While an elaborate experimental design is essential for improving the estimate, the data analysis should also maximally exploit the covariance between the measurements. In X-ray crystallography the difference between structure-factor amplitudes carries important information to solve experimental phasing problems or to determine time-dependent structural changes in pump–probe experiments. Here a multivariate Bayesian method was used to analyse intensity measurement pairs to determine their underlying structure-factor amplitudes and their differences. The posterior distribution of the model parameter was approximated with a Markov chain Monte Carlo algorithm. The described merging method is shown to be especially advantageous when systematic and random errors result in recording negative intensity measurements.
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spelling pubmed-48506602016-05-06 Estimating the difference between structure-factor amplitudes using multivariate Bayesian inference Katona, Gergely Garcia-Bonete, Maria-José Lundholm, Ida V. Acta Crystallogr A Found Adv Short Communications In experimental research referencing two or more measurements to one another is a powerful tool to reduce the effect of systematic errors between different sets of measurements. The interesting quantity is usually derived from two measurements on the same sample under different conditions. While an elaborate experimental design is essential for improving the estimate, the data analysis should also maximally exploit the covariance between the measurements. In X-ray crystallography the difference between structure-factor amplitudes carries important information to solve experimental phasing problems or to determine time-dependent structural changes in pump–probe experiments. Here a multivariate Bayesian method was used to analyse intensity measurement pairs to determine their underlying structure-factor amplitudes and their differences. The posterior distribution of the model parameter was approximated with a Markov chain Monte Carlo algorithm. The described merging method is shown to be especially advantageous when systematic and random errors result in recording negative intensity measurements. International Union of Crystallography 2016-03-30 /pmc/articles/PMC4850660/ /pubmed/27126118 http://dx.doi.org/10.1107/S2053273316003430 Text en © Gergely Katona et al. 2016 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Short Communications
Katona, Gergely
Garcia-Bonete, Maria-José
Lundholm, Ida V.
Estimating the difference between structure-factor amplitudes using multivariate Bayesian inference
title Estimating the difference between structure-factor amplitudes using multivariate Bayesian inference
title_full Estimating the difference between structure-factor amplitudes using multivariate Bayesian inference
title_fullStr Estimating the difference between structure-factor amplitudes using multivariate Bayesian inference
title_full_unstemmed Estimating the difference between structure-factor amplitudes using multivariate Bayesian inference
title_short Estimating the difference between structure-factor amplitudes using multivariate Bayesian inference
title_sort estimating the difference between structure-factor amplitudes using multivariate bayesian inference
topic Short Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4850660/
https://www.ncbi.nlm.nih.gov/pubmed/27126118
http://dx.doi.org/10.1107/S2053273316003430
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