Data analysis

Last updated: Feb 28, 2024 by AS Spectroscopy Wiki

2 min read

You may choose to use any data analysis package that you are familiar with. At the beamline we often use the IFEFFIT package for data reduction (Athena) and data analysis (Artemis). Further information and downloads (incl Athena, Artemis, and Hephaestus) can be found here: https://bruceravel.github.io/demeter/

A more recent (and potentially better!) alternative is Larch. Why not give it a go today and tell us what you think: https://millenia.cars.aps.anl.gov/xraylarch/

The beamline scientists are experienced in XAS data analysis and can provide some general advice in this regard. Please note, however, that it is not a specific task of the beamline scientists to analyse data for users and thus, should you wish to, please pursue their assistance in a reasonable manner.

mda2ascii

Binaries for windows, Mac and Linux for the mda2ascii utility used at the beamline to convert binary mda files to text output can be found here. Source code and binaries are also available from the BCDA repo on github.
Documentation can be found here
If you want to open mda files in python, you can try mdaPythonUtils from the synApps utils github repo

Online Workshops and Tutorials

Helpful tutorials can be found online to assist with XAS data analysis. For example:

Software help with Athena/Atemis: https://bruceravel.github.io/demeter/
IFEFFIT mailing list: https://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit/
A webpage sponsored by the International XAFS Society with a wealth of resources: https://xafs.xrayabsorption.org/
Online Bruce Ravel XAS courses here: https://vimeo.com/search?q=bruce+ravel+xas+course
and here: https://vimeo.com/channels/exafs
Online Shelly Kelly Athena and Artemis workshop here: https://www.youtube.com/playlist?list=PLOAKMPgZEMHoDXyBOLWAITO_yVbMj0xMz
Online EXAFS shell fitting workshop by Matt Siebecker: https://www.youtube.com/watch?v=Il_wRqhqFM4&feature=youtu.be
Shelly Kelly et al. (2008) Soil Science Society of America, Methods of Soil Analysis. Part 5. Mineralogical Methods. Analysis of soils and minerals using X-ray Absorption Spectroscopy, Chapter 14.
Available online here: https://www.semanticscholar.org/paper/Analysis-of-Soils-and-Minerals-Using-X-ray-Kelly-Hesterberg/8e4c088837e9c0cf8d5d96d6c1b528ff23b9c1c9
EXAFS for Everyone (2013) by Scott Calvin - copy available at the beamline