McSAS3: improved Monte Carlo small-angle scattering analysis software for dilute and dense scatterers

TL;DR

McSAS3 is an improved Monte Carlo software for small-angle scattering analysis, offering a user-friendly GUI and integration capabilities for processing dilute and dense scatterers with high accuracy.

Contribution

It introduces a refactored version of McSAS with a graphical interface and enhanced integration features for automated and batch data processing.

Findings

High-quality fits for practical scattering patterns

Generation of form-free parameter distributions

Effective processing of both dilute and dense scatterers

Abstract

McSAS3 is the refactored successor to the original McSAS Monte Carlo small-angle scattering analysis software. It is intended to be integrated in automated data processing pipelines, but can also be used to process individual (batches of) scattering data. McSAS3 comes with a graphical user interface (McSAS3GUI), complete with guides, examples and videos. McSAS3GUI will help to generate and test the three configuration files that McSAS3 needs for data read-in, Monte Carlo optimization and histogramming. The user interface can also be used to process individual files or batches, and can be augmented with machine-specific use templates. The Monte Carlo (MC) approach is able to fit most practical scattering patterns extremely well, resulting in form-free model parameter distributions. Theoretically, these can be distributions on any model parameter, but in practice the MC-optimized parameter is usually a (volume-weighted) size distribution, in absolute volume fraction for absolute-scaled data.