XAS Matcher

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Overview

We have computed X-Ray Absorption (XAS) spectra for over half of the materials in our database, and this number is growing. In particular, we have computed XANES K-edge spectra using the FEFF code. Read more about our methodology for computing spectra here. We are also in the process of computing other kinds of spectra. This page focuses on use of our app for comparing computed x-ray absorption spectra and automatically matching our spectra against user-uploaded experimental spectra.

More detailed information will soon be available via [1].

Using the App

Uploading spectra

Spectra files should have two values per line, separated by a standard delimiter like a comma or tab character. Comment lines (beginning with a '#' are allowed and will be ignored by the parser. The first value on each line should be the energy in units of eV. The second value, the absorption coefficient of arbitrary units, will be max-value normalized for plotting and matching.

How Matching Works

References

  1. Zheng et al., submitted

Authors

  1. Donny Winston
  2. Chen Zheng