The annotation of small molecules remains a major challenge in untargeted mass
spectrometry-based metabolomics. We here critically discuss structured elucidation …

Background: Global or untargeted metabolomics is widely used to comprehensively
investigate metabolic profiles under various pathophysiological conditions such as …

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

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 still considered an imposing bottleneck in liquid chromatography
mass spectrometry (LC/MS) untargeted metabolomics. The identification workflow usually …

Advanced treatment is increasingly being applied to improve abatement of micropollutants
in wastewater effluent and reduce their load to surface waters. In this study, non-target …

Root exudation is one of the primary processes that mediate interactions between plant
roots, microorganisms, and the soil matrix, yet the mechanisms by which exudation alters …

Computational metabolite annotation in untargeted profiling aims at uncovering neutral
molecular masses of underlying metabolites and assign those with putative identities …

Introduction The absolute quantitation of lipids at the lipidome-wide scale is a challenge but
plays an important role in the comprehensive study of lipid metabolism. Objectives We aim …

For large-scale lipidomic analyses, accurate and reproducible quantification of endogenous
lipids is crucial for comparing results within and across studies. Many lipids present in liquid …