Metabolites are building blocks of cellular function. These species are involved in enzyme-
catalyzed chemical reactions and are essential for cellular function. Upstream biological …

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

Molecular networking has become a key method to visualize and annotate the chemical
space in non-targeted mass spectrometry data. We present feature-based molecular …

Data-independent acquisition (DIA) in liquid chromatography (LC) coupled to tandem mass
spectrometry (MS/MS) provides comprehensive untargeted acquisition of molecular data …

Abstract We present Mass Spectrometry-Data Independent Analysis software version 4 (MS-
DIAL 4), a comprehensive lipidome atlas with retention time, collision cross-section and …

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 …

Untargeted metabolomics experiments rely on spectral libraries for structure annotation, but,
typically, only a small fraction of spectra can be matched. Previous in silico methods search …

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 …

We introduce MetaboAnalyst version 6.0 as a unified platform for processing, analyzing, and
interpreting data from targeted as well as untargeted metabolomics studies using liquid …

Adhesion G protein-coupled receptors (aGPCRs) are essential for a variety of physiological
processes such as immune responses, organ development, cellular communication …