Bulletin of the American Physical Society
APS March Meeting 2021
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session E02: Developments in Reflectivity for Thin Film Characterization
8:00 AM–10:36 AM,
Tuesday, March 16, 2021
Sponsoring Units: DPOLY DBIO DSOFT
Chair: Daniel Sunday, National Institute of Standards and Technology
Abstract: E02.00006 : Information Content and Experimental Design in Neutron Reflectometry
9:24 AM–10:00 AM
We have introduced a quantitative framework to determine the gain in information from neutron reflectometry (NR) experiments using information theory and Bayesian statistics . The information gain is computed as the difference in entropy between the posterior and prior parameter distributions from a model-fit to reflectivity data from virtual experiments. This measure of information gain is used as a tool for experimental optimization with regards to experimental variables such as isotopic scattering contrast, measurement time and momentum transfer range. We implemented marginalization of the entropy with respect to a subset of model parameters , which allows to optimize the experimental design with respect to a subset of parameters of interest to the experimenter. By describing the entire measurement process as an information theoretical problem, fundamental insights into why certain designs are more effective are obtained.
 Treece, B., Kienzle, P., Hoogerheide, D., Majkrzak, C., Lösche, M., Heinrich, F. (2019). Optimization of reflectometry experiments using information theory. Journal of Applied Crystallography 52:47.
 Heinrich, F., Kienzle, P., Hoogerheide, D., Lösche, M. (2020). Information gain from isotopic contrast variation in neutron reflectometry on protein–membrane complex structures Journal of Applied Crystallography 53:800.
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