Shape2SAS: a web application to simulate smallangle scattering data and pair distance distributions from user-defined shapes

被引：3

作者：

Larsen, Andreas Haahr ^{[1
]}

Brookes, Emre ^{[2
]}

Pedersen, Martin Cramer ^{[3
]}

Kirkensgaard, Jacob Judas Kain ^{[3
,4
]}

机构：

[1] Univ Copenhagen, Dept Neurosci, Copenhagen, Denmark

[2] Univ Montana, Missoula, MT USA

[3] Univ Copenhagen, Niels Bohr Inst, Copenhagen, Denmark

[4] Univ Copenhagen, Dept Food Sci, Copenhagen, Denmark

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2023年 / 56卷

基金：

美国国家卫生研究院; 英国工程与自然科学研究理事会; 美国国家科学基金会;

关键词：

small-angle scattering; Shape2SAS; geometrical shapes; teaching; simulation; virtual experiments; pair distance distributions; structure factors; form factors; multi-contrast particles; SMALL-ANGLE SCATTERING; X-RAY; NEUTRON-SCATTERING; SASFIT; TOOL;

D O I：

10.1107/S1600576723005848

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：1287 / 1294

页数：8

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