Graduate students: Chris Holder, Teja Potu

The Ion Cyclotron Resonance (ICR) Facility at the National High Magnetic Field Laboratory (MagLab) specializes in Fourier transform ICR mass spectrometry, an unrivaled tool for molecular characterization. Researchers from diverse scientific disciplines, including chemistry, biology, and environmental science, rely on the ICR Facility to analyze complex mixtures and resolve molecular structures at levels of precision unattainable elsewhere. This capability has enabled breakthroughs in fields such as proteomics, petroleum analysis, and the study of natural organic matter, underscoring the facility's critical role in advancing both fundamental and applied sciences.<\p>

A group of Computer Science faculty and statant researchers, working with faculty and users of the ICR facility have developed new analysis routines that extract more comprehensive information from the spectrometry data. These advancements not only enhance the accuracy and depth of molecular insights but also pave the way for leveraging artificial intelligence to revolutionize data interpretation. A significant frontier in this endeavor lies in the potential creation of a large language model tailored to spectrometry applications. Such a model promises to dramatically reduce analysis time for users, streamline workflows, and effectively increase utilization of the magnets within the ICR Facility. By integrating machine learning with traditional methodologies, this initiative underscores the facility's commitment to innovation, ensuring that it remains at the forefront of scientific discovery while meeting the growing demands of a global research community.