An optimal peak alignment for comprehensive two-dimensional gas chromatography mass spectrometry using mixture similarity measure.

ABSTRACT:

Motivation

Comprehensive two-dimensional gas chromatography mass spectrometry (GC × GC-MS) brings much increased separation capacity, chemical selectivity and sensitivity for metabolomics and provides more accurate information about metabolite retention times and mass spectra. However, there is always a shift of retention times in the two columns that makes it difficult to compare metabolic profiles obtained from multiple samples exposed to different experimental conditions.

Results

The existing peak alignment algorithms for GC × GC-MS data use the peak distance and the spectra similarity sequentially and require predefined either distance-based window and/or spectral similarity-based window. To overcome the limitations of the current alignment methods, we developed an optim

SUBMITTER: Kim S 

PROVIDER: S-EPMC3106184 | biostudies-literature | 2011 Jun

REPOSITORIES: biostudies-literature