Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes.
Shape2SAS: a web application to simulate small-angle scattering data and pair distance distributions from user-defined shapes.
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DOI：
10.1107/s1600576723005848
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发表时间：
2023-08-01
影响因子：
6.1
通讯作者：
Kirkensgaard, Jacob Judas Kain
中科院分区：
文献类型：
--
作者：
Larsen, Andreas Haahr;Brookes, Emre;Pedersen, Martin Cramer;Kirkensgaard, Jacob Judas Kain
关键词：
Shape2SAS允许用户从用户定义的形状模拟解决方案的小角度散射数据和配对距离分布。该程序以Web应用程序的形式提供，对教学和教程以及检查分析形状因数的有效性都很有用。Shape2SAS是一个网络应用程序，允许研究人员和学生建立对小角度散射的直觉和理解。它在https://somo.chem.utk.edu/shape2sas.上有售用户通过组合几何子单元来定义任意形状的模型，然后Shape2SAS计算并显示散射强度和成对距离分布，以及用户定义形状的可视化。还生成了具有真实噪声的模拟数据。这里演示了Shape2SAS如何计算和显示各种几何形状(如球体和柱体)的不同散射图案。文中还展示了如何将结构因素的影响可视化。最后，指出了如何容易地产生多对比度粒子，以及如何使用计算的散射来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。
Shape2SAS allows the user to simulate solution small-angle scattering data and pair distance distributions from user-defined shapes. The program is available as a web application, and is useful for teaching and tutorials, as well as for checking the validity of analytical form factors. Shape2SAS is a web application that allows researchers and students to build intuition about 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 and the pair distance distribution, as well as a visualization of the user-defined shape. Simulated data with realistic noise are also generated. Here, it is demonstrated how Shape2SAS can calculate and display the different scattering patterns for various geometrical shapes, such as spheres and cylinders. It is also shown how the effect of structure factors can be visualized. Finally, it is indicated 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.