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Optimization of reflectometry experiments using information theory.

ABSTRACT: A framework based on Bayesian statistics and information theory is developed to optimize the design of surface-sensitive reflectometry experiments. The method applies to model-based reflectivity data analysis, uses simulated reflectivity data and is capable of optimizing experiments that probe a sample under more than one condition. After presentation of the underlying theory and its implementation, the framework is applied to exemplary test problems for which the information gain ?H is determined. Reflectivity data are simulated for the current generation of neutron reflectometers at the NIST Center for Neutron Research. However, the simulation can be easily modified for X-ray or neutron instruments at any source. With application to structural biology in mind, this work explores the dependence of ?H on the scattering length density of aqueous solutions in which the sample structure is bathed, on the counting time and on the maximum momentum transfer of the measurement. Finally, the impact of a buried magnetic reference layer on ?H is investigated.

SUBMITTER: Treece BW

PROVIDER: S-EPMC6362612 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature

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Optimization of reflectometry experiments using information theory.

Treece Bradley W BW Kienzle Paul A PA Hoogerheide David P DP Majkrzak Charles F CF Lösche Mathias M Heinrich Frank F

Journal of applied crystallography 20190201 Pt 1

A framework based on Bayesian statistics and information theory is developed to optimize the design of surface-sensitive reflectometry experiments. The method applies to model-based reflectivity data analysis, uses simulated reflectivity data and is capable of optimizing experiments that probe a sample under more than one condition. After presentation of the underlying theory and its implementation, the framework is applied to exemplary test problems for which the information gain Δ<i>H</i> is d ...[more]

PMID: 30800029

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Optimization of reflectometry experiments using information theory.

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Optimization of reflectometry experiments using information theory.

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