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Software Support

Data Reduction and Visualisation Software

We aim to retain a list of suitable software to support data analysis and reduction in the sections below. A list of "guides" and "how-tos" as well as training resources are also being developed and continually added to. If you have some software which you would like to share with the community and would like us to host, please get in touch via email.

Please note that XMaS provides this third party list of software resources to support users. The team will provide help and guidance where it can with any queries. However, we do not guarantee that the data will be treated completely or accurately.

Software for processing and analysing X-ray Absorption Spectroscopy data


Data Analysis Tools for X-ray Spectroscopy

[Now contains all the features of Demeter and is much more actively being developed and maintained]

Newville, 2013. Journal of Physics: Conference Series, 430(1), 012007


XANES/EXAFS data analysis

[Not supported anymore]

Ravel, Newville, 2005. Journal of Synchrotron Radiation, 12(4),537-541


XANES/EXAFS data analysis

[Not supported anymore]

Ravel, Newville, 2005. Journal of Synchrotron Radiation, 12(4),537-541

 Software for visualising crystal structures


Putz, Brandenburg, 2018. Crystal Impact-GbR, Kreuzherrenstr, 102, 53227


Momma, Izumi, 2008. Journal of Applied Crystallography, 41(3), 653-658


Hanwell et al., 2012. Journal of cheminformatics, 4(1), 1-17

Databases of CIF files

Open crystallography database

Day et al., 2012. Journal of Applied Crystallography, 45(2), 316-323

American mineralogist database

Downs, R.T., Hall-Wallace, M., 2003. American Mineralogist, 88, 247-250

Materials project

Mathew et al., 2018. Scientific data, 5(1), 1-8; Chen et al., 2021. Scientific data, 8(1), 153; Zheng et al., 2018. Computational Materials, 4(1), 12

XAFS spectra simulation software


Finite Difference Method Near Edge Structure uses the density functional theory (DFT)

FDMNES workshop

Bunau, Joly, 2009. J. Phys.: Condens. Matter, 21, 345501

Bourke et al., 2016. J. Synchrotron Rad., 23, 551-559


Ab initio multiple scattering calculations of XANES and EXAFS spectra

Rehr et al., 2010. Phys. Chem., 12, 5503-5513

Rehr, 2009. Comptes Rendus Physique, 10 (6), 548-559

Rehr et al., 2000. Rev. Mod. Phys., 72, 621


Spectroscopy Database

Solid Spectroscopy Hosting Architecture of Databases and Expertise


We recommend adding all your spectra to this database once published.

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