Toward Intelligent X-ray Spectroscopy: An Agentic AI Platform for Automated and Multimodal Analysis

ORAL  · Invited

Abstract

X-ray Absorption Spectroscopy (XAS) is a powerful, element-specific probe of electronic states and local atomic structure, particularly valuable for amorphous and disordered materials. Its ability to reveal chemical speciation and coordination environments has made it widely used across materials science, chemistry, and physics, and it is now among the most widely used techniques at synchrotron facilities. However, XAS interpretation remains challenging and expert-dependent, and recent synchrotron upgrades have transformed XAS into a high-throughput, multimodal technique that demands scalable, automated analysis rather than traditional manual workflows. This talk will present current progress toward an agentic AI system designed to accelerate and automate XAS analysis. The focus will be on the AI agent framework, its ability to extract richer materials information than conventional approaches, and its extension to multimodal spectroscopy datasets, along with a brief overview of broader AI developments for a modern X-ray spectroscopy beamline, including automated experimental control and the vision of an intelligent laboratory.

*This material is based upon work supported by Laboratory Directed Research and Development (LDRD) funding from Argonne National Laboratory, provided by the Director, Office of Science, of the U.S. Department of Energy under Contract No. DE-AC02-06CH11357".

Presenters

  • Juanjuan Huang

    • Argonne National Labotaroy

Authors

  • Juanjuan Huang

    • Argonne National Labotaroy
  • Xufan Lu

    • Argonne National Laboratory
  • Nina Andrejevic

    • Argonne National Laboratory
  • Hassan Harb

    • Argonne National Laboratory
  • Yanna Chen

    • Canadian Light Source
  • Shelly D Kelly

    • Argonne National Laboratory
  • George E Sterbinsky

    • Argonne National Laboratory
  • Mark Wolfman

    • Argonne National Laboratory
  • Luca Rebuffi

    • Argonne National Laboratory
    • Advanced Photon Source - Argonne National Laboratory
  • Mathew Cherukara

    • Argonne National Laboratory
  • Ryotaro Okabe

    • Massachusetts Institute of Technology