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

Andreas Haahr Larsen, Emre Brookes, Martin Cramer Pedersen, Jacob Judas Kain Kirkensgaard, J. Ilavsky

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)1287-1294
Number of pages8
JournalJournal of Applied Crystallography
Volume56
Issue numberPt 4
DOIs
StatePublished - Aug 1 2023

Keywords

  • Shape2SAS
  • form factors
  • geometrical shapes
  • multi-contrast particles
  • pair distance distributions
  • simulation
  • small-angle scattering
  • structure factors
  • teaching
  • virtual experiments

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