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Desmearing Bonse-Hart USANS data using Bayesian Gaussian process regression
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Desmearing Bonse-Hart USANS data using Bayesian Gaussian process regression

Chi-Huan Tung, Guan-Rong Huang, Yingrui Shang, Gernot Rother, Changwoo Do, Yangyang Wang, Jan-Michael Carrillo, Shabnam J. Semnani, Tao Zhang, Yuya Shinohara, …
The Journal of chemical physics, 卷.164(20), 204102
28/05/2026
PMID: 42170862

摘要

Chemistry Chemistry, Physical Physical Sciences Physics Physics, Atomic, Molecular & Chemical Science & Technology
Ultra-small-angle neutron scattering (USANS) enables access to micrometer-scale structures but is intrinsically affected by strong, anisotropic resolution smearing arising from slit-geometry optics. As a result, recovery of the intrinsic scattering intensity constitutes an ill-posed inverse problem, and commonly used iterative desmearing methods lack rigorous uncertainty quantification. We present a Bayesian desmearing framework for slit-geometry USANS based on Gaussian process regression. In this approach, the scattering intensity is modeled as a smooth random function, and the instrumental point spread function is incorporated explicitly as a forward operator. The resulting formulation yields a closed-form maximum a posteriori solution with well-defined credibility intervals. Computational benchmarks and experimental validation using combined USANS and small-angle neutron scattering (SANS) measurements demonstrate that the framework enables stable desmearing, suppresses experimental noise, and preserves physically meaningful structural features under realistic conditions.

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