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

Compound identification in small-molecule research, such as untargeted metabolomics or
exposome research, relies on matching tandem mass spectrometry (MS/MS) spectra against …

Lipids play a crucial role in cellular structure and functions, including cell signaling,
membrane plasticity, and trafficking. Alterations of the lipid composition in cells, tissues, or …

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

Liquid chromatography–high-resolution mass spectrometry (LC-MS)-based metabolomics
aims to identify and quantify all metabolites, but most LC-MS peaks remain unidentified …

A substantial fraction of metabolic features remains undetermined in mass spectrometry
(MS)-based metabolomics, and molecular formula annotation is the starting point for …

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 …

Principles and Practice of Modern Chromatographic Methods, Second Edition takes a
comprehensive, unified approach in its presentation of chromatographic techniques. Like …

Preliminary compound identification and peak annotation in gas chromatography–mass
spectrometry is usually made using mass spectral databases. There are a few algorithms …

Comprehensive and unambiguous identification of small molecules in complex samples will
revolutionize our understanding of the role of metabolites in biological systems. Existing and …