Agent-Driven Automated NMR: From Spectra to Structural Ensembles in Real-Time

ABSTRACT

Nuclear Magnetic Resonance (NMR) spectroscopy provides unparalleled insight into protein dynamics, but data analysis remains a notoriously slow, manual bottleneck. We introduce an autonomous 'Spectroscopy Agent' that operates a continuous, closed-loop NMR pipeline. The agent interprets multi-dimensional spectra, resolves peak assignment ambiguities using an integrated structural LLM, and calculates high-resolution structural ensembles in real-time. By dynamically adjusting acquisition parameters based on the incoming signal quality, the agent reduces the time required for complete protein characterization from weeks to mere hours, effectively democratizing high-throughput NMR.