Natural products (NPs) are primarily recognized as privileged structures to interact with
protein drug targets. Their unique characteristics and structural diversity continue to marvel …

The metabolome of an organism depends on environmental factors and intracellular
regulation and provides information about the physiological conditions. Metabolomics helps …

Unidentified peaks remain a major problem in untargeted metabolomics by LC-MS/MS.
Confidence in peak annotations increases by combining MS/MS matching and retention …

Abstract Machine learning has been extensively applied in small molecule analysis to
predict a wide range of molecular properties and processes including mass spectrometry …

Recent literature suggests that the fields of machine learning (ML) and high-throughput
experimentation (HTE) have separately received considerable attention from chemists and …

Metabolomics and artificial intelligence (AI) form a synergistic partnership. Metabolomics
generates large datasets comprising hundreds to thousands of metabolites with complex …

The predicted liquid chromatographic retention times (RTs) of small molecules are not
accurate enough for wide adoption in structural identification. In this study, we used the …

Scope and Layout of This Review. This review addresses the approaches used to predict
chromatographic retention time in a range of liquid chromatographic techniques, with a …

Metabolite identification is a crucial step in nontargeted metabolomics, but also represents
one of its current bottlenecks. Accurate identifications are required for correct biological …

Environmental pollution is escalating due to rapid global development that often prioritizes
human needs over planetary health. Despite global efforts to mitigate legacy pollutants, the …