Method and apparatus for processing LC-MS or LC-MS / MS data in metabolic studies

摘要

A method is described for reducing a set of collected LC-MS or LC-MS / MS data so that actual chromatographic peaks and MS peaks are identified for use in metabolic studies (metabonomics). The identified peaks are used to generate a list of LC / MS, GC / MS, DIOS-MS or MALDI-MS signals and responses for a batch of samples that are in a master Show entity list. The samples in the master entity list are then subjected to isotope de-clustering and adduct removal before chemometric analysis is used to automatically identify biomarkers. An LC-MS / MS or LC / MS, GC / MS, DIOS-MS or MALDI-MS acquisition list is generated for the signals responsible for the PLS-DA or PCA separation. The LC or GC retention time, exact mass and the MS / MS spectrum can be compared to databases of known compounds and identified compounds which are related to biological parameters can be stored in a new compound database.