Exposure to environmental organic pollutants has triggered significant ecological impacts
and adverse health outcomes, which have been received substantial and increasing …

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

In the field of metabolomics, mass spectrometry (MS) is the method most commonly used for
identifying and annotating metabolites. As this typically involves matching a given MS …

Metabolites provide a direct functional signature of cellular state. Untargeted metabolomics
experiments usually rely on tandem MS to identify the thousands of compounds in a …

The potential of untargeted metabolomics to answer important questions across the life
sciences is hindered because of a paucity of computational tools that enable extraction of …

Electrospray tandem mass spectrometry (ESI-MS/MS) is commonly used in high throughput
metabolomics. One of the key obstacles to the effective use of this technology is the difficulty …

This review focuses on recent and potential advances in chemometric methods in relation to
data processing in metabolomics, especially for data generated from mass spectrometric …

Covering: 1993–2014 (July) To alleviate the dereplication holdup, which is a major
bottleneck in natural products discovery, scientists have been conducting their research …

Background Untargeted metabolomics commonly uses liquid chromatography mass
spectrometry to measure abundances of metabolites; subsequent tandem mass …

The identification of unknown molecules has been one of the cornerstone applications of
mass spectrometry for decades. This tutorial reviews the basics of the interpretation of …