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

摘要

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.