New RAW manuscript available

[jesse.b...@gmail.com]

Hi folks,

There's a new RAW manuscript available on bioRxiv:

https://www.biorxiv.org/content/10.1101/2023.09.25.559353v1

In it I describe the major changes to the program since the last publication in 2017. I also provide more details on some of the automated algorithms, such as the automated Guinier fit, auto Dmax, and the automatic determination of sample and buffer regions for SEC-SAXS data, and I benchmark these algorithms against other automated approaches.

Hopefully it'll be published before too long, but for now, enjoy the preprint (and, of course, let me know if you have any comments or suggestions).

Here's the full abstract:

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 Dmax finding algorithms; automated series (e.g. SEC-SAXS) buffer and sample region finding algorithms; linear and integral baseline correction for series; deconvolution of series data using REGALS; creation of electron density reconstructions via 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. In addition, there is now a RAW API, which can be used without the 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.

All the best.

- Jesse

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Jesse Hopkins, PhD
Deputy Director
BioCAT, Sector 18
Advanced Photon Source