McSAS: software for the retrieval of model parameter distributions from scattering patterns

• Published in: Journal of applied crystallography 2015-06, Vol.48 (3), p.962-969
• Main Authors: Bressler, I., Pauw, B. R., Thünemann, A. F.
• Format: Article
• Language: English
• Subjects: Computer Programs; Crystallography; data analysis software; disperse samples; Monte Carlo; Scattering; small-angle scattering; Software
• ISSN: 1600-5767; 0021-8898; 1600-5767
• DOI: 10.1107/S1600576715007347

A user‐friendly open‐source Monte Carlo regression package (McSAS) is presented, which structures the analysis of small‐angle scattering (SAS) using uncorrelated shape‐similar particles (or scattering contributions). The underdetermined problem is solvable, provided that sufficient external information is available. Based on this, the user picks a scatterer contribution model (or `shape') from a comprehensive library and defines variation intervals of its model parameters. A multitude of scattering contribution models are included, including prolate and oblate nanoparticles, core–shell objects, several polymer models, and a model for densely packed spheres. Most importantly, the form‐free Monte Carlo nature of McSAS means it is not necessary to provide further restrictions on the mathematical form of the parameter distribution; without prior knowledge, McSAS is able to extract complex multimodal or odd‐shaped parameter distributions from SAS data. When provided with data on an absolute scale with reasonable uncertainty estimates, the software outputs model parameter distributions in absolute volume fraction, and provides the modes of the distribution (e.g. mean, variance etc.). In addition to facilitating the evaluation of (series of) SAS curves, McSAS also helps in assessing the significance of the results through the addition of uncertainty estimates to the result. The McSAS software can be integrated as part of an automated reduction and analysis procedure in laboratory instruments or at synchrotron beamlines.