AI RESEARCH
IR-Agent: Expert-Inspired LLM Agents for Structure Elucidation from Infrared Spectra
arXiv CS.AI
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ArXi:2508.16112v2 Announce Type: replace 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.