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

TL;DR

Shape2SAS is a web tool that enables users to create arbitrary shapes, simulate small-angle scattering data, visualize scattering patterns, and generate realistic noisy data for educational and research purposes.

Contribution

It introduces a user-friendly web application that allows flexible shape modeling and data simulation for small-angle scattering analysis, enhancing understanding and validation.

Findings

Demonstrates calculation of scattering patterns for various shapes

Shows visualization of structure factors and multi-contrast particles

Provides simulated data with realistic noise for testing models

Abstract

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.