Predicting retention time in hydrophilic interaction liquid chromatography mass spectrometry and its use for peak annotation in metabolomics.

ABSTRACT: Liquid chromatography coupled to mass spectrometry (LCMS) is widely used in metabolomics due to its sensitivity, reproducibility, speed and versatility. Metabolites are detected as peaks which are characterised by mass-over-charge ratio (m/z) and retention time (rt), and one of the most critical but also the most challenging tasks in metabolomics is to annotate the large number of peaks detected in biological samples. Accurate m/z measurements enable the prediction of molecular formulae which provide clues to the chemical identity of peaks, but often a number of metabolites have identical molecular formulae. Chromatographic behaviour, reflecting the physicochemical properties of metabolites, should also provide structural information. However, the variation in rt between anal

SUBMITTER: Cao M 

PROVIDER: S-EPMC4419193 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature