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Unbiased particle conformation extraction from scattering spectra using orthonormal basis expansions
Journal of Applied Crystallography ( IF 6.1 ) Pub Date : 2024-01-25 , DOI: 10.1107/s1600576723011147
Guan-Rong Huang , Yangyang Wang , Yuya Shinohara , Lionel Porcar , Changwoo Do , William T. Heller , Wei-Ren Chen

A strategy is outlined for quantitatively evaluating the particle density profiles from small-angle scattering spectra of dilute solutions. The approach employs an orthonormal basis function expansion method, enabling the determination of characteristic mass distributions in self-assembled structures without the need for a specific structural model. Through computational benchmarking, the efficacy of this approach is validated by effectively reconstructing the density profile of soft-ball systems with varying fuzziness from their scattering signatures. The feasibility of the method is demonstrated by fitting small-angle neutron scattering data obtained from Pluronic L64 micelles at different temperatures. This proposed approach is both simple and analytical, eliminating the requirement for a presumptive structural model in scattering analysis. The new method could therefore facilitate quantitative descriptions of complex nanoscopic structures inherent to numerous soft-matter systems using small-angle scattering techniques.

中文翻译:

使用正交基展开从散射光谱中无偏粒子构象提取

概述了一种根据稀溶液的小角散射光谱定量评估颗粒密度分布的策略。该方法采用正交基函数展开方法,无需特定的结构模型即可确定自组装结构中的特征质量分布。通过计算基准测试,通过根据散射特征有效地重建具有不同模糊度的垒球系统的密度分布,验证了该方法的有效性。通过对不同温度下 Pluronic L64 胶束获得的小角中子散射数据进行拟合,证明了该方法的可行性。这种提出的方​​法既简单又具有分析性,消除了散射分析中对假定结构模型的要求。因此,新方法可以促进使用小角度散射技术对众多软物质系统固有的复杂纳米结构进行定量描述。
更新日期:2024-01-25
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