Artificial intelligence makes X‑ray spectroscopy five times faster, smarter and less prone to human error
Argonne team’s AI-driven method takes over the manual parts of advanced X-ray spectroscopy, reducing human error and boosting experimental speed.#
Artificial intelligence (AI) is transforming nearly every branch of science. And researchers at the U.S. Department of Energy’s (DOE) Argonne National Laboratory are helping lead the way.
“There is a lot of hype around AI today in the media,” said Mathew Cherukara, a computational scientist and group leader at Argonne’s Advanced Photon Source (APS), a DOE Office of Science user facility. “Yet there is no question that AI can help researchers at APS and other light sources make breakthroughs in advanced chemical processes critical to American industry.”
As proof, the Argonne team has developed an AI-guided method that dramatically speeds up a widely used X-ray technique known as X-ray absorption near-edge structure (XANES) spectroscopy. It does so with far less risk of human error or damage to the sample from the X-ray beams.
This powerful analytical tool reveals the hidden chemistry inside materials important to modern life, such as batteries, catalysts and materials through which electricity flows without resistance. The team’s AI approach cuts the number of measurements previously needed by as much as 80%, with no loss of accuracy. The result is a dramatic shortening of data acquisition duration, allowing researchers to capture fast chemical changes in real time.
“Yet there is no question that AI can help researchers at APS and other light sources make breakthroughs in advanced chemical processes critical to American industry.” – Mathew Cherukara, computational scientist and group leader at Argonne’s Advanced Photon Source
Here’s how XANES works: Scientists shine X-ray beams with increasing energy onto a material. Each X-ray beam is a tiny packet of energy. When the energy is high enough to knock a tightly bound electron out of an atom, the material suddenly absorbs more X-rays. This sharp jump in absorption is called the absorption edge.
By tracking how X-ray absorption changes before, during and after this edge, researchers can watch the chemistry of a specific element unfold within a material, from how a metallic catalyst reacts with other chemicals to how the charge state of a battery element changes during cycling.
“XANES is incredibly powerful, but until now, scientists had to make dozens or even hundreds of choices about where to measure and how long to measure at each X-ray energy level,” said Shelly Kelly, an APS physicist and group leader.
Image: Artistic rendering shows new AI-guided approach capturing absorption edge from atomic structure of material analyzed by XANES at a light source.
Credit: Argonne National Laboratory
Read more on Argonne website