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 which is time consuming and limited by the...
Connor H. Beveridge, Prageeth R. Wijewardhane, Matthew Muhoberac et al.
· Analytical Chemistry · 0 citations