Software for Data Reduction and Visualisation (also see Other Software)

Application

canSAS Format

Description

Author

Documentation

Windows

Linux

Unix

Mac

BHplot 

no 

SAXS-oriented data reduction and display incorporating MatLab

 M Sztucki

Online Manual

W32/W64

Linux 

 Solaris

n/a 

BioXTAS RAW

no

Open-source, python, multiplatform, GUI-based program focused on easy reduction of 2D data to 1D data and preliminary analysis of 1D data for biological SAS experiments.

S Skou & J Hopkins

Website

Windows

Linux

Unix

OSX

BS-2D

no

A Windows-based version of BSL.

N Koubassova

Documentation

W32

n/a

n/a

n/a

BSL

 no

An antiquated line-mode application for the manipulation of 2D SAXS image data.

J Bordas & G Mant

Documentation

n/a

Linux

Solaris

n/a

DAWN

yes

(write only)

Extensible open-source Eclipse-based scientific data analysis & visulisation workbench

Diamond/ESRF/EMBL

Website

Windows

Redhat/Debian

Ubuntu (test only)

n/a

beta test

 DPDAK

 Open source tool for (online) analyzing large sequences of small angle scattering data. NB: Has FIT2D and GISAXS plugins.

DESY/MPIKG 

Website

Windows

Linux

 EDFplot

no 

Processing of 2D SAXS images 

M Sztucki 

Online Manual

W32/W64

Linux

 Solaris

 n/a

 ESRF SAXS Programs

General data manipulation routines 

P Boesecke 

 Documentation

W32

 Linux32/Linux64

Solaris 

 n/a

FIT2D

 no

Flexible data analysis and visualisation program popular with the SAXS community.

A Hammersley

Documentation

W32

n/a

n/a

OSX

GRASP

no

MatLab script application designed for the visualisation & processing of ILL SANS data.

C Dewhurst

IMAGEJ

no

W Rasband / NIH

IMAGEJ Plugins

no 

Plugins for ImageJ for data reduction and geometrical corrections (Open Source)

LIONS 

INDRA

no

IGOR script application for the reduction of APS USAXS data.

NB: Requires IGOR.

J Ilavsky

IGOR script application for the reduction of APS 2D data.

NB: Requires IGOR.

IGOR script application for the reduction of NIST SANS/USANS data.

Mantid

1D R/W

nD R/W

MantidPlot is a version of QtiPlot customised to present a technique-independent data analysis framework for Neutron and Muon data It is built around C++/Python2 and supports Python plugins and scripting.

The new (2019) Mantid v4, or "Workbench", is built for Python3 and uses MatplotLib graphics.

mantidproject.org

Documentation

W32/W64

Redhat/Ubuntu

n/a

OSX

pyFAI

no

A Python library, which can use GPU, for high performance azimuthal integration and calibration of data from area detectors.

Jérôme Kieffer et al

Documentation

Windows

Linux

OSX

QtiKWS

no

QtiKWS builds on QtiPlot 0.08.9 and provides a variety of reduction and visualization as well as fit1d and fit2 options

Vitaliy Pipich

Webpage

windows

Linux

n/a

OSX

 SAXSView

1D R/W

Small suite of applications for reading, converting and displaying 1D and 2D (CBF) SAXS data.

D Franke

Webpage

W32

Linux

n/a

OSX

 ScatterBrain

no 

IDL runtime application for the reduction and simple analysis of data from the Australian Synchrotron

Australian Synchrotron. NB: Based on ealier software from beamline ChemMatCARS 15ID at APS

Webpage. NB: Requires IDL

W32

Linux

n/a

OSX

US-SOMO

no

Open source, C++/Qt, GUI program. The  main program is devoted to the computation of hydrodynamics from atomic-level structures. But the SAS module provides tools for the simulation of I(q) and P(r) curves from structure utilizing a variety of Debye calculators and the fitting of large numbers of curves against experimental data. Includes an advanced module for Gaussian decomposition of SEC-SAXS data.

XOTOKO

no

An antiquated line-mode application for the manipulation of 1D SAXS data.

Software for Model-Fitting

Application

canSAS Format

Description

Author

Documentation

Windows

Linux

Unix

Mac

FISH

1D R

A sophisticated, tried & tested, model-fitting program with a Java GUI developed at ISIS.

R Heenan

Documentation

please enquire

please enquire

n/a

n/a

IRENA

1D R

IGOR script application providing a range of SAS data modelling tools.

NB: Requires IGOR.

J Ilavsky

Webpage

'NIST'

IGOR script application for the modelling of SANS/USANS data.

S Kline

Webpage.  NB: Requires IGOR.

PRINSAS

Program for the processing and interpretation of small-angle scattering data tailored to the analysis of sedimentary rocks

Documentation. NB: Requires Microsoft Excel & Microsoft Access

pySAXS 

 no

 GUI for SAXS data treatment (absolute scaling, processing of data, etc) and fitting (Open Source)

LIONS

Documentation - NB: Requires Python

W32/W64

 Linux32/Linux64

 Unix

 OSX

QtiKWS

no

QtiKWS builds on QtiPlot 0.08.9 and provides a variety of reduction and visualization as well as fit1d and fit2 options

Vitaliy Pipich

Webpage

SASView

1D R/W

nD R/W

A sophisticated model-fitting program built around C++/Python, supporting Python model plugins, and utilising NIST-developed model functions.

SasView Developers - NB: Originally funded by the DANSE Project

Tutorial

Model Functions

W32  (versions prior to 4.2)

W64  (versions from 4.2)

n/a

Debian

OSX

SASfit

Program fo rthe plotting and analysis of SAS data. 

J Kohlbrecher 

Website

W32

Linux32/Linux64

n/a

OSX

 SCATTER

Sophisticated program for the analysis of 1D & 2D data from ordered systems

S Forster 

Website

W32

n/a

n/a

n/a

US-SOMO

Open source, C++/Qt, GUI program. The  main program is devoted to the computation of hydrodynamics from atomic-level structures. But the SAS module provides tools for the simulation of I(q) and P(r) curves from structure utilizing a variety of Debye calculators and the fitting of large numbers of curves against experimental data. Includes an advanced module for Gaussian decomposition of SEC-SAXS data.

E Brookes, B Demeler & M Rocco

Documentation

Windows

Linux

Unix

Mac

WillItFit

C/Python framework for constructing complex models tailored to specific promlems

M Pedersen

Journal Paper

W32

Linux

Unix

?

X+

no

Program for the analysis of solution SAXS data

U Raviv

Webpage

W32

n/a

n/a

n/a

Software for the Analysis of Biomolecular & Fibre Systems

Application

canSAS Format

Description

Author

Documentation

Windows

Linux

Unix

Mac

ATSAS

An extensive and sophisticated program suite for the analysis of small-angle scattering data from biological macromolecules.

D Svergun

Programs

W32/W64

Redhat/Ubuntu/Debian

n/a

OSX

AXES

no

Online fitting of SAXS data to atomistic models of proteins/RNA/DNA with explicit solvent

A Grishaev

BioXTAS RAW

no

Open-source, python, multiplatform, GUI-based program focused on easy reduction of 2D data to 1D data and preliminary analysis of 1D data for biological SAS experiments.

S Skou & J Hopkins

CCP-SAS

no

Online atomistic simulation of biological macromolecules (and some soft matter systems) - incoporates SCT/SCTPL, US-SOMO & SASSIE

CCP-SAS

D+

no

Reciprocal grid based algorithm software for modelling the solution scattering from supramolecular structures at different levels of spatial resolution

U Raviv et al

Webpage

decodeSAXS

no

Deep learning method based on the auto-encoder framework for model reconstruction from small angle scattering data

H Liu

Webpage

Paper

 DENFERT

 no

Ab-initio structural modelling of biological macromolecules (ie, similar to DAMMIN in ATSAS) but including the contribution of the inherent hydration layer.

A Koutsioubas & J Perez 

DENSS

no

Calculates 3D particle electron densities directly from 1D solution scattering data

T Grant

 DISORDER

no 

Simulates the diffraction from fibril assemblies and optimises fibril models with respect to the experimental diffraction data

A Borovinskiy & Fibernet

FD2BSL

no

Converts ASCII LSQINT (or FDSCALE) output files to BSL/OTOKO format.

CCP13

FDSCALE

no

CCP13

FreeSAS

no

A Python reimpementation of some ATSAS small angle scattering tools

G Bonamis & J Kieffer

FTOREC

no

Transforms all or part of a diffraction image into reciprocal space. NB: Also see LSQINT

CCP13

FibreFix

 no

A GUI-driven program environment integrating XCONV, XFIX, FTOREC & LSQINT NB: this version requires MS NET Framework 1 which is incompatible with Windows 7

CCP13

FibreFixWin7 

no 

NB: use this version for Windows 7 and higher

FibreFixJava 

 no

HELIX

 no

Simulates the diffraction from helices.

LSQINT

no

Transforms all or part of a diffraction image into reciprocal space. NB: Also see FTOREC

CCP13

MusLABEL

no

Simulates & labels the diffraction from striated muscle fibres.

J Squire & C Knupp

Sample

no

CCP13

WAXSiS

no

Online computation of small- and wide-angle X-ray scattering curves based on explicit-solvent all-atom molecular dynamics simulations.

J Hub

WCEN 

no 

A fiber diffraction pattern processing program

FiberNet

WinLALS

 no

Linked-Atom Least-Squares (LALS) program for building molecular and crystal structures of helical polymers and refining them to fit X-ray fiber diffraction data.

K Okuyama

Documentation

W32

n/a

n/a

n/a

XFIX

no 

A GUI-driven program for processing fibre diffraction patterns and extracting important parameters. 

CCP13

Documentation

see FibreFix

Linux

Solaris7/Irix6.2/OSF1

n/a 

 XPLOR/CNS

no

A very sophisticated biomacromolecular structure determination program. NB: CNS is a collaborative extension of the original XPLOR.

A Brünger et al/NIH 

CNS

XPLOR-NIH

n/a

Linux64

n/a

OSX

Online atomistic simulation of biological macromolecules (and some soft matter systems) - incoporates SCT/SCTPL, US-SOMO & SASSIE

Program to generate small angle scattering curve from 3D models. Models can be STL file and/or math description by .py file. Both module and GUI are available for convenience. 

 Website

Paper

1D R/W

nD R/W

Tutorial

Generic Scattering Calculator

W32 (versions prior to 4.2)

W64 (versions from 4.2)

Simulates small & wide-angle scattering, in 1D or 2D, including GISAXS & GIWAXS geometries. Scattering from a single particle or assemblies of particles can be simulated

Open source, C++/Qt, GUI program. The  main program is devoted to the computation of hydrodynamics from atomic-level structures. But the SAS module provides tools for the simulation of I(q) and P(r) curves from structure utilizing a variety of Debye calculators and the fitting of large numbers of curves against experimental data. Includes an advanced module for Gaussian decomposition of SEC-SAXS data.

Software for Peak-Fitting & Correlation Function Analysis

Application

canSAS Format

Description

Author

Documentation

Windows

Linux

Unix

Mac

CORFUNC

 no

Computes 1D & 3D density correlation functions from SAS data.

CCP13

CORFUNC Java

no

Computes 1D & 3D density correlation functions, and adsorbed layer segment density distributions, from SAS data.

CCP13 & S King

Overview

Tutorial

XFIT

no

A GUI-driven peak-fitting program.

CCP13

Software for Parameter Distribution Analysis

Application

canSAS Format

Description

Author

Documentation

Windows

Linux

Unix

Mac

McSAS

 no

Extracts free-form size distributions

B Pauw

Website

Paper

Software Utilities

Application

canSAS Format

Description

Author

Documentation

Windows

Linux

Unix

Mac

CELLREF

 no

Lattice refinement routine.

K Gardner

DSPACE

 no

Calculates and sorts d-spacings.

K Gardner

EXPAND

 no

Expands a BSL format data frame.

D Marvin

FIT2D2RKH

 no

Simple utility to convert FIT2D 1D ASCII format data into ISIS SANS 1D ASCII format data. Useful as a prelude to converting the data into BSL format with XCONV

S King

n/a

W32

n/a

n/a

n/a

FreeSAS

no

A Python reimpementation of some ATSAS small angle scattering tools

G Bonamis & J Kieffer

Documentation

Python

Python

Python

Python

PDH2RKH 

 Simple utility to convert SAXSess PDH 1D ASCII format data into ISIS SANS 1D ASCII format data. Useful as a prelude to converting the data into BSL format with XCONV

S King 

W32

 n/a

 n/a

PROP

Utility that provides an environment for legacy programs ported from Unix/Linux to work comfortably under Windows. provides a means to run the original ILL SANS programs under Windows

R Ghosh

W32

n/a

n/a

 RKH2NIST

Simple utility to convert ISIS SANS 2D ASCII format data into NIST 2D IGOR format ASCII data. Useful as a means for 2D fitting ISIS data in SansView

S King 

W32

n/a

n/a

XCONV

 no

Converts several different X-ray detector (and reduced ASCII format ISIS SANS) data formats to BSL format.

CCP13

Documentation

Tutorial

Commercial SAS Software

Application

canSAS Format

Description

Author

Documentation

Windows

Linux

Unix

Mac

yes

A graphical interface for analyzing data from two-dimensional x-ray diffraction detectors, including small-angle data.

(10 day free trial)

Manual

Website

no

no

no

tbc

no

Software for the Analysis of Grazing Incidence SAS

Also see http://gisaxs.com/index.php/Software

Website

Website

 Open source tool for (online) analyzing large sequences of small angle scattering data. NB: Has FIT2D and GISAXS plugins.

List of SANS Analysis Programs installed at the ILL (R Ghosh)