Larsen Andreas Haahr, Brookes Emre, Pedersen Martin Cramer, Kirkensgaard Jacob Judas Kain
University of Copenhagen, Department of Neuroscience, Copenhagen, Denmark.
University of Montana, Missoula, Montana, USA.
ArXiv. 2023 Jan 12:arXiv:2301.04976v1.
Shape2SAS is a web application that allows researchers and students to build intuition and understanding of small-angle scattering. It is available at https://somo.chem.utk.edu/shape2sas. The user defines a model of arbitrary shape by combining geometrical subunits, and Shape2SAS then calculates and displays the scattering intensity, the pair distance distribution as well as a visualization of the user-defined shape. Simulated data with realistic noise are also generated. We demonstrate how Shape2SAS can calculate and display the different scattering patterns for various geometrical shapes, such as spheres and cylinders. We also demonstrate how the effect of structure factors can be visualized. Finally, we show how multi-contrast particles can readily be generated, and how the calculated scattering may be used to validate and visualize analytical models generated in analysis software for fitting small-angle scattering data.
Shape2SAS是一个网络应用程序，它能让研究人员和学生建立对小角散射的直观认识和理解。可通过https://somo.chem.utk.edu/shape2sas访问该程序。用户通过组合几何子单元来定义任意形状的模型，然后Shape2SAS会计算并显示散射强度、对距分布以及用户定义形状的可视化图形。同时还会生成带有逼真噪声的模拟数据。我们展示了Shape2SAS如何为各种几何形状（如球体和圆柱体）计算并显示不同的散射图案。我们还展示了如何将结构因子的影响可视化。最后，我们展示了如何轻松生成多对比度粒子，以及如何将计算出的散射用于验证和可视化在分析软件中生成的用于拟合小角散射数据的分析模型。
