I wanted to quickly promote the BioXTAS RAW software. Here's a little information about the software:
BioXTAS RAW is a GUI based, free, open-source Python program for reduction and analysis of small-angle X-ray solution scattering (SAXS) data. The software is designed for biological SAXS data. It is available on windows, macOS (and OS X), and linux. It provides an alternative to closed source programs such as Primus and Scatter for primary data analysis. Because it can calibrate, mask, and integrate images it also provides an alternative to synchrotron beamline pipelines that scientists can install on their own computers and use both at home and at the beamline.
- - Analysis of radius of gyration (Rg) and I(0) via Guinier fit.
- Analysis of molecular weight via I(0) comparison to standards, absolute calibration, correlation volume (Vc) and corrected Porod volume methods.
- Calculation of inverse Fourier transforms (IFTs) via GNOM and a Bayesian indirect Fourier transform (BIFT).
- Calculation of envelopes (dummy atom models) using DAMMIF, DAMMIN, DAMAVER, and DAMCLUST (must have ATSAS installed separately).
- Easy processing of in-line chromatography coupled SAXS data, including size-exclusions coupled SAXS (SEC-SAXS) data.
- Deconvolution of SEC-SAXS data using singular value decomposition (SVD) and evolving factor analysis (EFA).
- Standard data operations such as averaging, subtraction, merging, and rebinning.
- Creation and plotting of 1D scattering profiles from 2D detector images, including Pilatus, CBF, Eiger, and more than 20 other types of images.
You can find extensive documentation, including installation instructions, here:
There is a relatively new mailing list for support and software announcements here:
There is also a new open access paper on the recent updates to the software package, which you can find here:
This video also provides an overview of the software:
This software has been around for ~9 years, and is extensively tested, both by individual users and at beamlines (primarily the MacCHESS BioSAXS beamline G1 at the Cornell High Energy Synchrotron Source). It is under active development, and we hope to keep releasing new features, bug fixes, and other improvements on a regular basis. We also highly value any feedback, positive or negative, from our users, and do our best to fix issues quickly.
There are prebuilt binaries for mac and windows, making installation on those platforms very simple.
I hope that you'll give it a try!
P.S. If you use SBGrid, you can install the software from there as well. Though they don't always update to the newest version quickly.