Author

Christopher J. Welch

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Open access Oct 2026

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

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 terahertz time-domain spectroscopy (THz-TDS) an...

Marco Herbsommer, Seongmin Yoon, Mahavir Singh et al. · Journal of Material Cycles a... · 0 citations

#software testing Open access Oct 2026

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

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 molecu...

Connor H. Beveridge, Prageeth R. Wijewardhane, Matthew Muhoberac et al. · Analytical Chemistry · 0 citations

Review Sep 2026

Drug Metabolism and Drug-Drug Interactions Studied Using High-Throughput Ambient Mass Spectrometry.

Rapid characterization of drug metabolism and drug-drug interactions (DDIs) with quantitative rigor remains challenging due to complex samples and labor-intensive workflows. We present a high-throughput (HT) ambient mass spectrometry (MS) approach using desorption electrospray ionization (DESI) that unites three comple...

Mousumi Saha, N. Talaty, N. Morato et al. · Analytical Chemistry · 0 citations