GENFIT (and SASMOL)

GENFIT is a software tool for analysing small-angle scattering (SAS) data from X-ray (SAXS) or neutron (SANS) experiments. It reads in a set of one-dimensional scattering curves and fits them using different kinds of models. SAS curves calculated from a model can be smeared to allow for the instrumental resolution. The user can fit the experimental data selecting one or more models from a list including more than 30 models, starting from simple asymptotic behaviours (Guinier's law, Porod's law, etc.) down to complete atomic structures. Some models, which are defined in terms of both form and structure factors, take into account the interactions between particles in solution. GENFIT is able to simultaneously fit more SAS curves via a unique model or a mixture of models. In the latter case, some specific model parameters can be shared by any selection of the experimental curves. Model parameters can be related to the experimental chemical-physical conditions (temperature, pressure, concentration, pH, etc.) by means of link functions, which can be freely defined by the user. On the other hand, GENFIT can be used to generate theoretical SAS curves from a given model and/or from the knowledge of the species in solution. It can hence be a useful instrument to find the optimum experimental conditions for a planned SAS experiment. GENFIT is written in Fortran. Versions 2.0 and higher make use of a graphical user interface (GUI) to manage input files and execute the calculations.

iFit

The iFit library (pronounce [eye-fit]) is a set of methods to load, analyse, plot, fit and optimize models, and export results. iFit is based on Matlab, but can also be launched without Matlab license (stand-alone version).Matlab It does not currently include advanced graphical user interfaces (GUI), and rather focuses on doing the math right. Any text file can be imported straight away, and a set of binary files are supported. Any data dimensionality can be handled, including event based data sets (even though not all methods do work for these). Any model can be assembled for fitting data sets. Last, a number of routines are dedicated to the analyses of S(q,w) and S(alpha,beta). More advanced features include the full automation to compute phonon dispersions in materials, using DFT codes such as ABINIT, ELK, VASP, QuantumEspresso, GPAW and more (Models/sqw_phonons). The software can also compute the neutron TAS resolution function (4D) and fits to experimental data with full resolution convolution (ResLibCal). An interface for McStas and McXtrace is also available to automate and optimize instrument simulations.

PyMca

X-ray Fluorescence Toolkit (visualization and analysis of energy-dispersive X-ray fluorescence data). . The program allows both interactive and batch processing of large data sets and is particularly well suited for X-ray imaging. Its implementation of a complete description of the M shell is particularly helpful for analysis of data collected at low energies. It features, among many other things, the fundamental parameters method

silx

The silx project aims at providing a collection of Python packages to support the development of data assessment, reduction and analysis applications at synchrotron radiation facilities. The purpose is to deliver reading/writing of different file formats, data reduction routines and a set of Qt widgets to browse and visualize data.

X-SOCS

The X-ray Strain Orientation Calculation Software (X-SOCS) is a user-friendly program, which has been developed at ID01 for analysis of the spec-file and images recorded during continuous mapping measurements. X-SOCS aims at retrieving strain and tilt maps of nanostructures, films, surfaces or even embedded structures. It offers the opportunity to get preliminary results directly at the beamline giving the user the opportunity to adapt the planning of the experiments and the measurements with respect to this first set of results. This is of particular importance for the application of such fast scanning methods to in operando studies at high temperatures or in gas or liquid environments.

XMI-MSIM

XMI-MSIM is an open source tool designed for predicting the spectral response of energy-dispersive X-ray fluorescence spectrometers using Monte Carlo simulations. It comes with a fully functional graphical user interface in order to make it as user friendly as possible. Considerable effort has been taken to ensure easy installation on all major platforms. A manuscript has been published in Spectrochimica Acta Part B that covers the algorithms that power XMI-MSIM. Please include a reference to this publication in your own work if you decide to use XMI-MSIM for academic purposes. A second manuscript was published that covers our XMI-MSIM based quantification plug-in for PyMca. XMI-MSIM is released under the terms of the GPLv3.