A framework is applied to quantify information gain from neutron or X-ray reflectometry experiments [Treece, Kienzle, Hoogerheide, Majkrzak, Lösche & Heinrich (2019). J. Appl. Cryst. 52, 47-59], in an in-depth investigation into the design of scattering contrast in biological and soft-matter surface architectures. To focus the experimental design on regions of interest, the marginalization of the information gain with respect to a subset of model parameters describing the structure is implemented. Surface architectures of increasing complexity from a simple model system to a protein-lipid membrane complex are simulated. The information gain from virtual surface scattering experiments is quantified as a function of the scattering length density of molecular components of the architecture and the surrounding aqueous bulk solvent. It is concluded that the information gain is mostly determined by the local scattering contrast of a feature of interest with its immediate molecular environment, and experimental design should primarily focus on this region. The overall signal-to-noise ratio of the measured reflectivity modulates the information gain globally and is a second factor to be taken into consideration.

中文翻译：

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蛋白质-膜复合结构中子反射测量中同位素对比变化的信息增益


应用框架来量化中子或 X 射线反射实验中的信息增益 [Treece、Kienzle、Hoogerheide、Majkrzak、Lösche 和 Heinrich (2019)。 J.应用程序。水晶。 52, 47-59]，深入研究生物和软物质表面结构中的散射对比度设计。为了将实验设计集中在感兴趣的区域，实现了相对于描述结构的模型参数子集的信息增益的边缘化。模拟了从简单模型系统到蛋白质-脂质膜复合物的复杂性不断增加的表面结构。虚拟表面散射实验的信息增益被量化为结构和周围水性本体溶剂的分子成分的散射长度密度的函数。结论是，信息增益主要由感兴趣特征与其直接分子环境的局部散射对比度决定，实验设计应主要关注该区域。测量的反射率的总体信噪比全局地调制信息增益，是第二个需要考虑的因素。