Presentation via Zoom By Ryan P. Rodgers, National MagLab

Title: Automating ICR Expertise

Host: Science Council's MagX Presentation

Discussion Leader: Kristina (Kicki) Hakansson

Abstract: Since its discovery and maturation into one of the world’s most widely used analytical techniques, mass spectrometry has sought to determine the molecular formula (the identity and number of each element in a molecule, e.g. two hydrogens and one oxygen, H2O for water) of all components in complex samples through accurate mass measurement. However, the ability to do so depends heavily on the accuracy and precision of the mass measurement(s), which in turn is related to the type of mass spectrometer employed. The MagLab is home to the world’s highest performance mass spectrometers (in resolution and mass accuracy) that facilitate the analysis of the most complex mixtures known. Each of the four Fourier Transform Ion Cyclotron Resonance mass spectrometers (FT-ICR MS) in the user facility enable the resolution and molecular formula assignment of tens of thousands of species in complex samples in minutes. Although incredible, the capability comes with a huge data processing cost, a cost that has rapidly increased as users expand the number / type of samples analyzed. The presentation will focus on recent advances in automated mass spectral data processing that enable confident analysis of thousands of mass spectra and the subsequent opportunities in data mining, machine learning, and AI offered.