Incorporating peak grouping information for alignment of multiple liquid chromatography-mass spectrometry datasets.

ABSTRACT:

Motivation

The combination of liquid chromatography and mass spectrometry (LC/MS) has been widely used for large-scale comparative studies in systems biology, including proteomics, glycomics and metabolomics. In almost all experimental design, it is necessary to compare chromatograms across biological or technical replicates and across sample groups. Central to this is the peak alignment step, which is one of the most important but challenging preprocessing steps. Existing alignment tools do not take into account the structural dependencies between related peaks that coelute and are derived from the same metabolite or peptide. We propose a direct matching peak alignment method for LC/MS data that incorporates related peaks information (within each LC/MS run) and investigate its eff

SUBMITTER: Wandy J 

PROVIDER: S-EPMC4760236 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature