Display options
Share it on

J Appl Crystallogr. 2019 Feb 01;52:47-59. doi: 10.1107/S1600576718017016. eCollection 2019 Feb 01.

Optimization of reflectometry experiments using information theory.

Journal of applied crystallography

Bradley W Treece, Paul A Kienzle, David P Hoogerheide, Charles F Majkrzak, Mathias Lösche, Frank Heinrich

Affiliations

  1. Department of Physics, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, Pennsylvania 15213, USA.
  2. Center for Neutron Research, National Institute of Standards and Technology, 100 Bureau Drive, Gaithersburg, Maryland 20899-6102, USA.
  3. Department of Biomedical Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, Pennsylvania 15213, USA.

PMID: 30800029 PMCID: PMC6362612 DOI: 10.1107/S1600576718017016

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 Δ

Keywords: experimental optimization; information content; neutron reflectometry

References

  1. Adv Colloid Interface Sci. 2000 Dec 11;88(1-2):243-74 - PubMed
  2. Langmuir. 2009 Apr 7;25(7):4132-44 - PubMed
  3. Langmuir. 2009 Apr 7;25(7):4154-61 - PubMed
  4. Soft Matter. 2009;5(13):2576-2586 - PubMed
  5. PLoS Comput Biol. 2013;9(1):e1002888 - PubMed
  6. Nat Protoc. 2014 Feb;9(2):439-56 - PubMed
  7. Biochim Biophys Acta. 2014 Sep;1838(9):2341-9 - PubMed
  8. IUCrJ. 2015 Apr 21;2(Pt 3):352-60 - PubMed
  9. J Appl Crystallogr. 2016 Jun 09;49(Pt 4):1121-1129 - PubMed

Publication Types