Christopher J. Welch

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...

Real-time classification of waste polyethylene using terahertz and raman spectroscopy integrated machine learning

Abstract Efficient polymer classification is vital to recycling, yet conventional methods often struggle to distinguish plastics within the same class because of their similar thermophysical properties. This study presents an in-operation machine-learning (ML) approach combining...