The aim of this catalog is to summarise information about the currently available software for XAFS. The list is not complete, and we encourage you to send us information to update this list.

 

 

Free Soft Index

Commercial Soft Index

Licensed Soft Index

 

Free Soft

software (click on link to download) hardware author authors notes

XANES dactyloscope

 

(a program for quick and rigorous XANES analysis for Windows)

Windows  K.V.Klementev The program is designed for analysis of XANES-data ('fingerprints') with maximum visual control and includes various steps:
  • Energy calibration (using the reference curve or can be set manually).
  • Deconvolution of absorption coefficient with monochromator resolution curve and/or core-hole lifetime deconvolution.
  • Transformation to a new equidistant grid
  • Pre-edge background subtraction (a polinomial with chosen powers)
  • Correction by an arbitrariry chosen function
  • Normalization to unity
  • Base line subtraction (useful for analysis of pre-edge peaks). The base line is a spline drawn through manually adjusted knots.
  • Fitting by an arbitrary formula, any parameter of which is either a fitting value or another loaded spectrum (experimental or calculated one) whose energy shift can be varied. The model curve can be convolved with an appropriate broadening function. All fit parameters can be fixed and/or constrained. Advanced error analysis is developed and applied: optionally, the fitting uncertainties can be found with neglected pair correlations, with maximum pair correlations, or via Bayesian analysis (with all pair correlations). Contour maps for chi2 function can be drawn for each pair of parameters. Statistical chi2- and F- tests can be performed at user request.
  • Principal component analysis or target transformation. If a spectrum is one of the spectra forming the vector space dimensionality of which is sought for, this spectrum is reconstructed with a chosen number of principal components. If a spectrum does not belong to this space, the target transformation of this spectrum is performed.

    Any time, all curves and their changes under processing are visual. You can see also I0 and I1 currents and derivatives of mu (with possible smoothing).

    For a pair of spectra, their difference can be taken (for XMCD). Also, for all spectra loaded, the average spectrum and the rms deviation spectrum can be calculated. 

    Data file structure is tunable and flexible, no previous conversion needed to load multiple column files from different EXAFS stations. User should specify the file header and how to interpret and use the columns of data (or functions of these columns). Once described, the data formats are then recognized automatically. Several data files can be loaded and processed simultaneously (the best way for this is to load one spectrum, chose appropriate settings and to load all other spectra; the settings for these will be cloned).

CDXAS

(Classic and Dispersive X-ray Absorption Sopectroscopy)

PC (DOS) Alfonso San Miguel

CDXAS holds for Classic and Dispersive X-ray Absorption Spectroscopy. The package includes full EXAFS analysis. The fitting routine is a separate module also included.
The main goals in the conception of CDXAS have been:

  • Accelerate many of the repetitive parts of the EXAFS treatment when working with large data sets, but keeping the control of all the process
  • Accommodate some of the specific features of the analysis of spectra obtained at high pressure in the energy dispersive mode.
CDXAS runs on PC's using DOS (but can be run on windows). There is a documentation file included in the package. For more information see A. San Miguel, "A program for fast classic or dispersive XAS data analysis in a PC", Physica B 208 & 209, 177 (1995).

CHOOCH

A program for calculating Anomalous Scattering Factors from X-ray fluorescence data

 

Irix, Alpha and Linux
Gwyndaf Evans
RC Laboratory of Molecular Biology
Hills Road, Cambridge, CB2 2QH, UK.

The program uses experimentally determined heavy atom fluorescence spectra from protein crystal samples to calculate the real (f') and imaginary (f'') parts of the anomalous scattering correction term.
Reference:

G. Evans and R. F. Pettifer (2001) J. Appl. Cryst. 34, 82-86.

 

Daresbury

Excalib, Exback, Exbrookprograms

Unix(SunOS,Solaris,IRIX and AIX)

Paul Stephenson

CCLRC Daresbury Laboratory

Executable versions of EXCALIB and EXBACK are available for the following platforms:

  • SunOS 4.1.3
  • Solaris 2.4
  • IRIX 5.3
  • AIX 3.2.5

There is no charge for academic institutions. You will be required to sign a declaration that the programs will not be redistributed. If you wish to obtain a copy of EXCALIB and EXBACK please send email to:

Paul Stephenson

More information can be found from this link

EDA

(EXAFS Data Analysis Software-Package)

PC (DOS) To get the latest version of the code with a documentation, contact the author.
Alexei Kuzmin, Institute of Solid State Physics, 8 Kengaraga str.,LV-1063 Riga, Latvia

The EXAFS Data Analysis software-package, called "EDA", allows to carry out all steps of the x-ray absorption spectra analysis. It consists of a set of interactive programs written for IBM PC compatible computers running MS-DOS compatible operational system. The "EDA" package is especially suitable for the analysis of the first coordination shell EXAFS signal using

  • multi-component Gaussian/cumulant approxmation or
  • model-independent radial-distribution-function (RDF) model.
The results of a fitting procedure can be estimated using the dispersive analysis based on the Fisher's F-test.

FitIt

FitIt is a free software to fit spectra using multidimensional interpolation approximation

PC/WINDOWS Grigory Smolentsev, Alexander V. Soldatov

FitIt is a free software to fit spectra using multidimensional interpolation approximation. The main field of applications is quantitative determination of the local atomic structure parameters on the basis of fitting of X-ray absorption near edge structure (XANES). The algorithm of multidimensional interpolation of the spectrum as a function of structural parameters allows to minimize the number of time-consuming calculations required to find optimal values of the parameters.

MAX

 

MACOSX, Windows, LINUX Alain Michalowicz
Institut de Chimie et des Materiaux Paris Est
CNRS and University Paris 12
France
Karine Provost
 Multiplatform Applications for X-ray absorption.
ncluding : ABSORBIX, CHEROKEE, ROUNDMIDNIGHT, CRYSTALFF and (new !) CRYSTALFFREV

EXAFSPAK

VAX, AlphaVAX, Unix (soon) G. N. George (SSRL)

EXAFSPAK is a suite of XAS data analysis programs developed by Dr. G.N. George of SSRL.

Features include a degree of automation, an efficient curve-fitting algorithm using analytically calculated derivatives (allowing more rapid convergence to the best-fit than with numerically calculated ones). Other features include the ability to link different variables together in the curve-fitting process, and the availability of search routines and best-integer fitting functionality.

The curve-fitter can utilize the ab initio multiple scattering code FEFF

More information is available from here

GNXAS

VAX, UNIX Various authors
Email them

The GNXAS package is and advanced software for EXAFS data analysis based on multiple-scattering (MS) calculations and a rigorous fitting procedure of the raw experimental data. The main characteristic of the software are:

  • atomic phase shifts calculations in the muffin-tin approximation based on atom self-consistent relativistic calculations. Account for the neighbors is taken.
  • Inclusion of inelastic losses through complex Hedin-Lundqvist potential.
  • Calculation of MS signals associated with two, three, and four atom configurations using advanced algorithms.
  • Use of an advanced fitting procedure that allows one;
    • to fit simultaneously any number of spectra containing any number of edges,
    • to use directly the raw data without any pre-analysis,
    • to account for complex background multi-electron excitation features,
    • to use various model peaks for the pair, triplet and quadruplet distribution functions, including non Gaussian models and extremal cases. In all cases absolute parameters can be fitted.
    • To treat liquid phase or disordered systems and extract reliable g(r) functions in the short range.
    • To perform a rigorous statistical error analysis and plot two-dimensional correlation maps.
  • To provide a flexible scientific tool for EXAFS data analysis where the user has access to every stage of the calculation. ******* GNXAS is not a black box. *******
  • Full modularity than makes easy to interface parts of the GNXAS software with other available software.

Its flexibility and advanced characteristics are essential to perform a modern EXAFS data-analysis and to extract accurately all the valuable information contained in your data.

More information is available from here.

LASE

any unix computer with X-Window (tested on alpha/digital unix; Solaris; HPUnix; linux (C source ready to compile)), Windows and Mac. Emmanuel Curis

LASE includes all the most common functions of EXAFS analysis and offers a user-friendly graphical interface for them. It is mainly designed to handle the statistical errors propagation across all treatment, including Fourier filtering. Statistical errors are determined point by point, when averaging spectra, but the user can replace them by other point-by-point estimation if necessary.

  • XAS extraction: preedge is modelized by a victoreen or a polynomial function. Background is modelised by a 3 step procedure : polynom in E space, in k space an spline in k space. The extracted spectrum is adapted in real time (including its Fourier transform) to easily check the extraction quality. Parameters of extraction can be saved and reapplied to other spectra.
  • Fourier filtering: LASE offers an important choice of windows. It computes the Fourier transform by the trapeze method, which also allow to compute the correlations between the Fourier transform points and between the filtered spectrum points.
  • Model construction: LASE offers a GUI for FEFF-6 options. It has tools to generate 3d models from cristallographic coordinates or from PDB or Cambridge Databank files (if Open-GL is present, it can show the model on screen and it is possible to select the atoms to keep for FEFF computations directly on the view). It can use FEFF output files to generate a multi-shells fit model, and shows the nature of each diffusion path on screen (if Open-GL is present).
  • Fitting: LASE can fit models to experimental data in k-space, using the classical least-square estimators (weighted or not by error bars). Uncertainties on the fit results are determined by the use of Monte-Carlo simulations. It offers statistical tools to analyze the Monte-Carlo results (distribution tests, correlations, average and quadratic dispersion,...)

Find more information here.

MURATA'S PROGRAMS

Fotran source and DOS executables Takatoshi Murata  

NPI

UNIX,Fortran and C sources M. Sanchez del Rio

The package contains two programs. The first one CNPICK (in C), calculates the EXAFS signal from the experimental absorption spectrum. The second one, NPI (in Fortran), makes a direct comparison between the experimental EXAFS spectrum and a model signal.

Reference: M. Sánchez del Río and J. Chaboy. "NPI, A code for EXAFS data analysis". Computers and Chemistry (1995) 19(1) 59-61.

SEDEM

Software package for Exafs Data Extraction and Modeling

PC (DOS). requires 2 Mo of XMS

To get the latest version, contact the author.

Daniel ABERDAM

Laboratoire de Cristallographie, CNRS, 25 Avenue des Martyrs, BP 166, F38042 Grenoble cedex 9 France

The SEDEM package is divided in four items:

  • The SEDEM package is divided in two main items
    • The XAFS item is used to extract the EXAFS from raw data which can by read on line during acquisition. The tools for extraction are built in order to provide a very accurate control on every step. No extrapolation of base line is necessary. The decreasing behaviour of data intensity is adjusted on the atomic absorption computed from the Cromer & Liberman fPrime program. Provision is made to carefully evaluate uncertainties.
    • A small XafsSum item is used to sum raw spectra, with special care to possible dispersion in energy.
    • The Modl item is used for simulation and modeling. Reference data may be either extracted from experiment, or read from FEFF files. McKale tables are also available. Besides the classical gradient minimization algorithm, decorrelation of phases and amplitudes is implemented. This permits to handle non harmonic systems via a Cumulant expansion. Statistics includes standard deviation of data, correlation matrix, merit factor, and calculations of correlations between pairs of parameters.
    • With the small Cumul item one recovers the distance distribution function, given the cumulant expansion of the non harmonic or disordered material.

    The sedem.zip file contains:
    • XafsSum.exe, XAFS.exe, Modl.exe, Cumul.exe, the corpus of the software package.
    • RTM.exe, DPMI16b.ovl, EGAVGA.bgi, litt.Chr, accessories required to run.
    • XAFSdoc.txt, ModlDoc.txt, containing first contact informations.
    • The four compacted *.exe of McKale's tables, which MUST be decompacted, and frw.08. All MUST be present at their right location.
    • Kpolyn.dat and Lpolyn.dat, containing the parameters of the polynomial fits to the Cromer & Liberman mu/ro atomic absorption for K and L absorption edges.
    • UnixtoPC.exe and zConnect.exe, required to communicate with the acquisition work-station.
    • And the whole required directory structure of the package, with some exemple files.

    More information is available Here

TT-MULTIPLETS

HP-UNIX, SGI-UNIX, SUN-UNIX (source code available).

The late Theo Thole

To get the latest version, contact
Frank de Groot

T-MULTIPLETS is a set of computer programs designed to calculate radiative transitions between two configurations, for example a dipolar transition simulating a 2p->3d x-ray absorption process. It is capable of simulating all core level spectroscopies.

The programs have all been written or modified by the late Theo Thole. They are maintained and distributed by Frank de Groot at Solid State Physics Laboratory (Univ. of Groningen, Netherlands).

VIPER

(Visual Processing in EXAFS Researches)

Windows K.V.Klementev
  • Several glitch corrections on absorptance curve with simultaneous observation of the EXAFS curve. Before this, glitches are detected on the derivative level of the first ionization chamber current.
  • Deconvolution of absorption coefficient with monochromator resolution curve.
  • Given XPS-spectrum (measured or calculated) near and deeper than the chosen absorption edge, one can extract a one-electron absorption from the total one (by means of Bayesian deconvolution procedure) and use then a quite clear one-electron theory without complicated many-body corrections.
  • An EXAFS-part, chi(k), extraction. Three methods for construction of the atomic-like absorption are realized: (i) by a spline drawn through the knots varied to minimize low-r EXAFS part; (ii) by a smoothing spline and (iii) by a Bayesian smoothing curve. The last two can take into account a priori information about atomic-like absorption (edge shape, AXAFS, multi-electron contribution, etc.). chi(k) extraction can be verified simultaneously by Fourier-transform and back Fourier-transform. chi(k) or chi(E) can be corrected by arbitrary functions f(k) or f(E). Errors of chi(k) are calculated by various ways in order to validate the spectrum extension.
  • Fast Fourier analysis, k-weighting, several windowing functions. Phase and amplitude corrections. Decomposition into amplitude and phase and subsequent calculation of the EXAFS amplitude and phase.
  • Fitting procedures for the first few coordination shells not influenced by the multiple-scattering contributions:
  1. By ordinary EXAFS formula.
  2. Using the oscillatory potential U(r) of the absorber-scatterer pair. The potential U(r) is set by typed in arbitrary formula, parameters of which then are varied. U(r) may consist of many wells. Both classical and quantum approaches are used.
 

All fit parameters can be fixed and constrained or related to the homogeneous parameters of the other spheres (wells) by arbitrary functions. Fitting is done either in k- or in r-space. Scattering amplitudes and phases must be calculated by other programs (FEFF format is recognized). The parameters and results of fitting can be saved in (and then a model can be loaded from) a database. Advanced error analysis is developed and applied. Statistical chi^2- and F- tests can be performed at user request.

Any time, all curves and their changes under processing are visual. Several parameters can be quickly changed by mouse dragging.

Data file structure is tunable and flexible, no previous conversion needed to load multiple column files from different EXAFS stations.

XAFS

A DATA ANALYSIS PROGRAM FOR MATERIALS SCIENCE

68000 series Apple Macintosh Markus Winterer

XAFS provides input options for data in HASYLAB, feff, and general column oriented formats.

XAFS features seven line shape functions for XANES fit: arctangian, error function, and linear linear combinations therof, Fano (step functions), Lorentzian, Gaussian, and pseudo-Voigt (peak functions).

EXAFS fit options are standard (with fit parameters N, R, s^2 and E0), general (N, R, s^2, E0, c3, c4, and h, x, n, parameters for electron mean free path, analytical distribution (N, R, s^2 , E0, and asymmetry parameter h) numerical distribution (s^2 , E0, 25 bins), and cumulant expansion (up to c4). Distribution reconstruction is performed by inverse sine fourier transform of chi data. The maximum number of shells / path fitted is seven.

Multiple scattering is available through the interface to feff. The analytical distribution fits use weighted exponential functions (m=0,1,and 2).

Currently, xafs runs on 68000 series Apple Macintosh computers with math coprocessors (fpu) and will soon be available in Power Macintosh and unix versions.

XAID

Unix(HP, Sun, SGI, Linux, Alpha) and PCs (Windows95/98/NT) M. Sanchez del Rio Code written in IDL. Distributed in embedded form as an "extension" of the XOP package. Includes a module for Dispersive Exafs caLIbration and Analysis (DELIA).

XANES dactyloscope

(a program for quick and rigorous XANES analysis for Windows)

Windows K.V.Klementev

The program is designed for analysis of XANES-data ('fingerprints') with maximum visual control and includes various steps:

  • Energy calibration (using the reference curve or can be set manually).
  • Deconvolution of absorption coefficient with monochromator resolution curve and/or core-hole lifetime deconvolution.
  • Transformation to a new equidistant grid
  • Pre-edge background subtraction (a polinomial with chosen powers)
  • Correction by an arbitrariry chosen function
  • Normalization to unity
  • Base line subtraction (useful for analysis of pre-edge peaks). The base line is a spline drawn through manually adjusted knots.
  • Fitting by an arbitrary formula, any parameter of which is either a fitting value or another loaded spectrum (experimental or calculated one) whose energy shift can be varied. The model curve can be convolved with an appropriate broadening function. All fit parameters can be fixed and/or constrained. Advanced error analysis is developed and applied: optionally, the fitting uncertainties can be found with neglected pair correlations, with maximum pair correlations, or via Bayesian analysis (with all pair correlations). Contour maps for chi2 function can be drawn for each pair of parameters. Statistical chi2- and F- tests can be performed at user request.
  • Principal component analysis or target transformation. If a spectrum is one of the spectra forming the vector space dimensionality of which is sought for, this spectrum is reconstructed with a chosen number of principal components. If a spectrum does not belong to this space, the target transformation of this spectrum is performed.

    Any time, all curves and their changes under processing are visual. You can see also I0 and I1 currents and derivatives of mu (with possible smoothing).

    For a pair of spectra, their difference can be taken (for XMCD). Also, for all spectra loaded, the average spectrum and the rms deviation spectrum can be calculated.

    Data file structure is tunable and flexible, no previous conversion needed to load multiple column files from different EXAFS stations. User should specify the file header and how to interpret and use the columns of data (or functions of these columns). Once described, the data formats are then recognized automatically. Several data files can be loaded and processed simultaneously (the best way for this is to load one spectrum, chose appropriate settings and to load all other spectra; the settings for these will be cloned).


Commercial Soft

software (click on link to download) hardware author authors notes

Cerius2 EXAFS

featuring Excurv92

Download is from CD ROM

Unix
At MSI - Phil Hastings
Excurv92 is distributed by Molecular Simulations as part of their Cerius2 EXAFS module, which provides an easy-to-use graphical user interface, fully integrated within the Cerius2 modelling environment. Further information about Cerius2 and the EXAFS module (including list of features) may be obtained directly from MSI's website:
 

EXCURV98

latest releases of the EXCURVE program for comparing experimental and theoretical EXAFS data

Unix Paul Stephenson

EXCURV98 is the most recent version of EXCURVE, Daresbury's curved wave theory EXAFS analysis program. It is a substantial update on EXCURV92, with both theory and set-up improvements. This program simulates EXAFS spectra using rapid curved wave theory and Rehr Albers theory from the parameters of the radial shells of atoms surrounding the central atom.

For ordering information, contact Norman Binsted).

XDAP

PC and Mac XSI

XDAP is an easy to use program for complete analysis of X-ray Absorption Spectra. All steps of data-analysis can be carried out in k- or r-space. XDAP has extensive plotting capabilities and incorporates and editor for the parameters that describe the model EXAFS. Up to nine scattering paths can be included in the model. Higher order cumulants can be calculated for disordered systems.

XDAP is available for PC's and computers running the MacOS.


Licenced Soft

software (click on link to download) hardware author authors notes

FEFF Project

PC(Windows),
PC(Dos),
Macintosh,UNIX,VAX
Members of the FEFF project FEFF is an automated program for the calculation of phase shifts and effective scattering amplitudes of polarization dpendent single and multiple scattering X-ray Absorption Fine Structure (XAFS) and X-ray absorption Near-Edge Structure (XANES) spectra for clusters of atoms. The most recent version of FEFF is numbered 8. The programs available from The FEFF Project are:
  • FEFF 8: FEFF 8 improves over previous versions of FEFF by including self consistent calculation of potentials to provide charge transfer and a more accurate estimate of the Fermi level. It also includes full multiple scattering calculations to improve XANES calculations, where multiple scattering expansions can fail to converge. FEFF 8 can output the angular momentum projected density of states.
  • FEFF 7: This code offers improved input/output with an optional binary file structure for the feffnnnn.dat files, new Dirac-Fock atom densities and improved scattering potentials and self-energies, improved XANES capabilities including a fully relativistic cross-section that includes both l --> l-1 and l --> l+1 transitions, polarization dependance and many other features.
  • Earlier versions of FEFF and the FEFF Tables are also available.
  • Atoms: Generates input files, feff.inp, for crystalline materials which are suitable for FEFF5 and higher.

Find more information here.

UWXAFS

Fortran sources University of Washington  

WINXAS

PC (Windows) Thorsten Ressler, Institut of Physical Chemistry, University of Hamburg, Bundesstr. 45, D-20146 Hamburg, Germany,
or second email
 

XFIT

a suite of XAFS analysis programs for PCs
PCs/Win95 To obtain send an email here

XFIT for Windows is a suite of X-ray Absorption Fine Structure (XAFS) analysis programs for PCs using the Windows 95 operating system. The Windows version of XFIT was developed at the University of Sydney as a joint project with, and funded by, the Australian Synchrotron Research Program Inc.

It incorporates the following features:

  • A graphical user interface driven averaging and spline program.
  • A choice between ab initio and empirical calculations of XAFS.
  • Single and multiple scattering XAFS calculated using the FEFF routines.
  • Fourier filtering of both experimental and calculated XAFS.
  • A generalised formalism for parameter constraints and restraints.
  • Estimation of random errors by a Monte-Carlo technique.
  • The ability to fit a model simultaneously to several XAFS data sets.
  • The ability to fit a model with more than one absorption site.
  • A user-friendly interface.