Desmearing Bonse–Hart USANS data using Bayesian Gaussian process regression

C Chi-Huan Tung (Neutron Scattering Division, Oak Ridge National Laboratory 1 , Oak Ridge, Tennessee 37831,) G Guan-Rong Huang (Department of Engineering and System Science, National Tsing Hua University 2 , Hsinchu 30013,) Y Yingrui Shang (Neutron Scattering Division, Oak Ridge National Laboratory 1 , Oak Ridge, Tennessee 37831,) G Gernot Rother (Neutron Scattering Division, Oak Ridge National Laboratory 1 , Oak Ridge, Tennessee 37831,) C Changwoo Do (Neutron Scattering Division) Y Yangyang Wang (Wuya College of Innovation) J Jan-Michael Carrillo (Center for Nanophase Materials Sciences, Oak Ridge National Laboratory 3 , Oak Ridge, Tennessee 37831,) S Shabnam J. Semnani (Department of Structural Engineering, University of California, San Diego 4 , La Jolla, California 92093,) T Tao Zhang Y Yuya Shinohara (Materials Science and Technology Division, Oak Ridge National Laboratory 6 , Oak Ridge, Tennessee 37831,) W Wei-Ren Chen (Neutron Scattering Division, Oak Ridge National Laboratory 1 , Oak Ridge, Tennessee 37831,)

Abstract

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.

Article Details

Volume / Issue Vol. 164, Issue 20
Published May 28, 2026
ISSN 0021-9606
Publisher American Institute of Physics

Journal Info

The Journal of Chemical Physics

American Institute of Physics

ISSN: 0021-9606 Physical Sciences

Authors (11)

C

Chi-Huan Tung

Neutron Scattering Division, Oak Ridge National Laboratory 1 , Oak Ridge, Tennessee 37831,

G

Guan-Rong Huang

Department of Engineering and System Science, National Tsing Hua University 2 , Hsinchu 30013,

Y

Yingrui Shang

Neutron Scattering Division, Oak Ridge National Laboratory 1 , Oak Ridge, Tennessee 37831,

G

Gernot Rother

Neutron Scattering Division, Oak Ridge National Laboratory 1 , Oak Ridge, Tennessee 37831,

C

Changwoo Do

Neutron Scattering Division

Y

Yangyang Wang

Wuya College of Innovation

J

Jan-Michael Carrillo

Center for Nanophase Materials Sciences, Oak Ridge National Laboratory 3 , Oak Ridge, Tennessee 37831,

S

Shabnam J. Semnani

Department of Structural Engineering, University of California, San Diego 4 , La Jolla, California 92093,

T

Tao Zhang

Y

Yuya Shinohara

Materials Science and Technology Division, Oak Ridge National Laboratory 6 , Oak Ridge, Tennessee 37831,

W

Wei-Ren Chen

Neutron Scattering Division, Oak Ridge National Laboratory 1 , Oak Ridge, Tennessee 37831,