Optimization of reflectometry experiments using information theory

Journal of Applied Crystallography
Bradley W TreeceFrank Heinrich

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 ΔH 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 ΔH 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 ΔH is investigated.

References

Feb 24, 2001·Advances in Colloid and Interface Science·M Schalke, M Lösche
Aug 29, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·N F Berk, C F Majkrzak
Aug 29, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·C F MajkrzakU Perez-Salas
Feb 6, 2013·PLoS Computational Biology·Juliane LiepeMichael P H Stumpf
Mar 29, 2014·Biochimica Et Biophysica Acta·Frank Heinrich, Mathias Lösche
Aug 10, 2016·Journal of Applied Crystallography·Brian B MaranvilleCindi L Dennis

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Citations

Jul 21, 2020·Journal of Applied Crystallography·Frank HeinrichMathias Lösche
Feb 8, 2020·Biophysical Journal·Brian P JoseyMathias Lösche
Mar 25, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Dennis J MichalakDavid P Hoogerheide
Apr 12, 2021·Journal of Colloid and Interface Science·Laura H JohnLuke A Clifton
Jun 23, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Luke A CliftonMaximilian W A Skoda
Apr 9, 2020·Journal of Chemical Theory and Computation·Bradley W TreeceMathias Lösche

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Methods Mentioned

BETA
neutron scattering
X-ray
small-angle scattering

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