Tung Chi-Huan, Yip Sidney, Huang Guan-Rong, Porcar Lionel, Shinohara Yuya, Sumpter Bobby G, Ding Lijie, Do Changwoo, Chen Wei-Ren
Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, 37831, TN, United States.
Department of Nuclear Sciences and Engineering, Massachusetts Institute of Technology, Cambridge, 02139, MA, United States.
J Colloid Interface Sci. 2025 Aug 15;692:137554. doi: 10.1016/j.jcis.2025.137554. Epub 2025 Apr 10.
Hypothesis Small-Angle Neutron Scattering (SANS) is a powerful technique for studying soft matter systems such as colloids, polymers, and lyotropic phases, providing nanoscale structural insights. However, its effectiveness is limited by low neutron flux, leading to long acquisition times and noisy data. We hypothesize that Bayesian statistical inference using Gaussian Process Regression (GPR) can reconstruct high-fidelity scattering data from sparse measurements by leveraging intensity smoothness and continuity. Experiments and Simulations The method was benchmarked computationally and validated through SANS experiments on various soft matter systems, including wormlike micelles, colloidal suspensions, polymeric structures, and lyotropic phases. GPR-based inference was applied to both experimental and synthetic data to evaluate its effectiveness in noise reduction and intensity reconstruction. Findings GPR significantly enhances SANS data quality and therefore reducing measurement times by up to two orders of magnitude. This cost-effective approach maximizes experimental efficiency, enabling high-throughput studies and real-time monitoring of dynamic systems. It is particularly beneficial for weakly scattering and time-sensitive studies. Beyond SANS, this framework applies to other low-SNR techniques, including laboratory-based small-angle X-ray scattering and various dynamical scattering methods. Furthermore, it offers transformative potential for compact neutron sources, enhancing their viability for structural analysis in resource-limited settings.
假设 小角中子散射(SANS)是研究胶体、聚合物和溶致液晶相等软物质系统的强大技术,能提供纳米级结构信息。然而,其有效性受到低中子通量的限制,导致采集时间长且数据有噪声。我们假设使用高斯过程回归(GPR)的贝叶斯统计推断可以通过利用强度的平滑性和连续性从稀疏测量中重建高保真散射数据。
实验与模拟 通过计算对该方法进行基准测试,并通过对各种软物质系统(包括蠕虫状胶束、胶体悬浮液、聚合物结构和溶致液晶相)进行小角中子散射实验进行验证。将基于高斯过程回归的推断应用于实验数据和合成数据,以评估其在降噪和强度重建方面的有效性。
发现 高斯过程回归显著提高了小角中子散射数据质量,从而将测量时间减少了多达两个数量级。这种具有成本效益的方法最大限度地提高了实验效率,实现了高通量研究和对动态系统的实时监测。它对弱散射和时间敏感的研究特别有益。除了小角中子散射之外,该框架还适用于其他低信噪比技术,包括基于实验室的小角X射线散射和各种动态散射方法。此外,它为紧凑型中子源提供了变革潜力,增强了它们在资源有限环境中进行结构分析的可行性。