Abstract
Gas chromatography-mass spectrometry (GC-MS) is one of the major analytical instruments in plant metabolomics. The separated compounds through GC are collapsed during the electron impact ionization, and detected as fragments. The compounds are identified by comparing the fragmentation patterns to those of authentic compounds. However, only 10 - 20% of compounds are usually identified in plant materials. In order to compare the metabolite profiles between different samples, we developed a computational tool written in Java that aligns peaks including unknown compounds. Peak detection for each m/z, deconvolution, normalization of retention time, and peak alignment are accomplished. We succeeded to align peaks detected in the GC-time of flight-MS data of multiplicated analysis of a single extraction of Arabidopsis cells. We also successfully compared the metabolite profiles between Arabidopsis and Lotus japonicus.
