BioXTAS RAW 2 : new developments for a free open-source program for small-angle scattering data reduction and analysis

• Published in: Journal of applied crystallography Vol. 57; no. 1; pp. 194 - 208
• Main Author: Hopkins, Jesse B.
• Format: Journal Article
• Language: English
• Published: United States Blackwell Publishing Ltd 01.02.2024; International Union of Crystallography
• Subjects: Algorithms; Automation; biological macromolecules; BioXTAS RAW 2; Computer Programs; data analysis; Data reduction; Electron density; Graphical user interface; MATHEMATICS AND COMPUTING; Scattering; small-angle scattering; Source programs; User interface; BioXTAS RAW 2; computer programs; data analysis; small-angle scattering; biological macromolecules
• ISSN: 1600-5767; 0021-8898; 1600-5767
• DOI: 10.1107/S1600576723011019

BioXTAS RAW is a free open-source program for reduction, analysis and modelling of biological small-angle scattering data. Here, the new developments in RAW version 2 are described. These include improved data reduction using pyFAI ; updated automated Guinier fitting and D max finding algorithms; automated series ( e.g. size-exclusion chromatography coupled small-angle X-ray scattering or SEC-SAXS) buffer- and sample-region finding algorithms; linear and integral baseline correction for series; deconvolution of series data using regularized alternating least squares ( REGALS ); creation of electron-density reconstructions using electron density via solution scattering ( DENSS ); a comparison window showing residuals, ratios and statistical comparisons between profiles; and generation of PDF reports with summary plots and tables for all analysis. Furthermore, there is now a RAW API, which can be used without the graphical user interface (GUI), providing full access to all of the functionality found in the GUI. In addition to these new capabilities, RAW has undergone significant technical updates, such as adding Python 3 compatibility, and has entirely new documentation available both online and in the program.