The AXEAP2 program for Kβ X-ray emission spectra analysis using artificial intelligence

In Hui Hwang, Shelly D. Kelly, Maria K.Y. Chan*, Eli Stavitski, Steve M. Heald, Sang Wook Han, Nicholas Schwarz, Cheng Jun Sun*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

The processing and analysis of synchrotron data can be a complex task, requiring specialized expertise and knowledge. Our previous work addressed the challenge of X-ray emission spectrum (XES) data processing by developing a standalone application using unsupervised machine learning. However, the task of analyzing the processed spectra remains another challenge. Although the non-resonant Kβ XES of 3d transition metals are known to provide electronic structure information such as oxidation and spin state, finding appropriate parameters to match experimental data is a time-consuming and labor-intensive process. Here, a new XES data analysis method based on the genetic algorithm is demonstrated, applying it to Mn, Co and Ni oxides. This approach is also implemented as a standalone application, Argonne X-ray Emission Analysis 2 (AXEAP2), which finds a set of parameters that result in a high-quality fit of the experimental spectrum with minimal intervention. AXEAP2 is able to find a set of parameters that reproduce the experimental spectrum, and provide insights into the 3d electron spin state, 3d-3p electron exchange force and Kβ emission core-hole lifetime.

Original languageEnglish (US)
Pages (from-to)923-933
Number of pages11
JournalJournal of Synchrotron Radiation
Volume30
DOIs
StatePublished - Aug 1 2023

Keywords

  • AXEAP
  • electron interaction
  • genetic algorithm
  • spin state
  • XES

ASJC Scopus subject areas

  • Radiation
  • Nuclear and High Energy Physics
  • Instrumentation

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