IR-Agent: Expert-Inspired LLM Agents for Structure Elucidation from Infrared Spectra

Understand

Spectral analysis provides crucial clues for the elucidation of unknown materials.

• Among various techniques, infrared spectroscopy (IR) plays an important role in laboratory settings due to its high accessibility and low cost.
• However, existing approaches often fail to reflect expert analytical processes and lack flexibility in incorporating diverse types of chemical knowledge, which is essential in real-world analytical scenarios.
• In this paper, we propose IR-Agent, a novel multi-agent framework for molecular structure elucidation from IR spectra.