IR-Agent: Expert-Inspired LLM Agents for Structure Elucidation from Infrared Spectra
This work addresses the need for more flexible and expert-like spectral analysis tools in chemistry, though it appears incremental by building on existing multi-agent and LLM approaches.
The paper tackles the problem of molecular structure elucidation from infrared spectra by proposing IR-Agent, a multi-agent framework that emulates expert analytical processes, resulting in improved accuracy and adaptability to chemical information.
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. The framework is designed to emulate expert-driven IR analysis procedures and is inherently extensible. Each agent specializes in a specific aspect of IR interpretation, and their complementary roles enable integrated reasoning, thereby improving the overall accuracy of structure elucidation. Through extensive experiments, we demonstrate that IR-Agent not only improves baseline performance on experimental IR spectra but also shows strong adaptability to various forms of chemical information.