Prageeth R. Wijewardhane

Instrument-Agnostic Machine Learning Framework for Accurate Prediction of Functional Groups from Tandem Mass Spectrometry

Abstract Structural elucidation of unknown compounds using tandem mass spectrometry (MS/MS) is an ongoing challenge. Expert chemists will often use common product ion peaks and neutral losses or peak matching software to predict structural aspects from MS/MS spectra, a process wh...