MSAgent: An Evidence Grounded Agentic Framework for LLM-driven Scientific Exploration in Mass Spectrometry-based Metabolomics (opens in new tab)

Mass spectrometry (MS) is a cornerstone high-throughput technology for molecular discovery, yet the reliable elucidation of chemical structures remains a formidable, expert-dependent bottleneck. Currently, achieving a reliable molecular identification from raw mass spectra necessitates a manual assembly, a labor-intensive ordeal of heuristic reasoning and the tedious integration of siloed computational tools, perpetuating a profound throughput gap between rapid data acquisition and the glacia...