AI Applications for Unknown Analysis by Accurate Mass--Environmental, Food, Pharmaceuticals, and Energy

Today’s accurate mass instruments created gigabytes worth of data, including accurate masses at the 1-ppm mass accuracy window. These very small mass errors result in large data files and more information than can be handled by a person manually looking at the data files. Therefore, there is a need for software to intelligently analyze the files, generate formulas, and interrogate the MS-MS fragmentation data to identify compounds. What we are really speaking about is an automated workflow driven by the knowledge of intelligent human users to identify compounds in environmental, food, pharmaceuticals and energy related fields. This talk will be an overview of this process and what workflows can be easily handled by “intelligent’’ software applications and how AI can be used for this valuable field of environmental chemistry. In particular, my talk will deal with the human workflow of unknown identification and fragmentation theory in order to show how to use AI for unknown identification.