Agentic AI for HRMS
Integrating agentic AI with CoreMS for critical metal identification in high-resolution mass spectrometry
This project develops an AI-driven workflow for high-resolution mass spectrometry that distinguishes between different sources of uncertainty when identifying metal-containing molecules in environmental samples. Integrated with EMSL’s open-source CoreMS platform, the system tracks the fate of expected isotopic signatures and partitions assignment errors into those caused by fundamental misassignment versus those obscured by analytical noise, enabling targeted improvements to critical metal detection.