High resolution mass spectrometry (HRMS) is increasingly used to produce metabolomics
data. Thanks to its high mass resolution and mass measurement accuracy, it is also very …

XCMS and MZmine 2 are two widely used software packages for preprocessing untargeted
LC/MS metabolomics data. Both construct extracted ion chromatograms (EICs) and detect …

Liquid chromatography–mass spectrometry-based metabolomics studies require highly
selective and efficient chromatographic techniques. Typically employed reversed-phase …

Metabolomics offers a revolutionary framework for phenotyping individuals at a molecular
level that is needed for new breakthroughs in cell biology and personalized medicine. 1− 3 …

Background Non-targeted metabolomics based on mass spectrometry enables high-
throughput profiling of the metabolites in a biological sample. The large amount of data …

Untargeted metabolomics aims to gather information on as many metabolites as possible in
biological systems by taking into account all information present in the data sets. Here we …

A strategy combining autocorrelation matrices and ultrahigh resolution mass spectrometry
(MS) was developed to optimize the characterization of discriminating ions highlighted by …

Significant challenges remain in the computational processing of data from liquid
chomratography-mass spectrometry (LC-MS)-based metabolomic experiments into …

Mass spectrometry (MS) is an established technology in drug metabolite analysis and is now
expanding into endogenous metabolite research. Its utility derives from its wide dynamic …

Gas chromatography–mass spectrometry based metabolite profiling of biological samples is
rapidly becoming one of the cornerstones of functional genomics and systems biology. Thus …