AI (Artificial Intelligence) Applications for Unknown Analysis by Accurate Mass--Environmental, Food, Pharmaceuticals, and Energy

The symposium will discuss the application of artificial intelligence to the analysis of unknown compounds by accurate mass. Today's accurate mass instruments, such as Orbitraps and Quadrupole Time-of-Flight mass spectrometers, are capable of measuring thousands of unknowns compounds in minutes creating data files of more than a gigabite and more accurate mass formulas than a human can easily study and understand. Thus, software applications, especially with AI, Artificial Intelligence, are needed to study problems using accurate mass. For example, environmental problems in water quality (e.g. PFAS), pharmaceuticals and metabolites (wastewater), energy (hydraulic fracturing fluids), and food and natural products (additives) are important topics and examples of the problems to be addressed by AI applications with accurate mass. This symposium will address many of these environmental and energy applications using accurate mass, principally liquid chromatography/mass spectrometry that is enabled with software tools using AI. These tools have the capability, without human intervention, to acquire the data from the instrument, generate accurate mass formulas, assign chemical structures from MS/MS information, and give names and possible structures to literally hundreds, if not more compounds, that are present in water, soil, and groundwater samples. These will be the topics discussed in these state-of-the-art lectures of this symposium.