A METHOD, AN APPARATUS, AND A COMPUTER PROGRAM PRODUCT FOR IDENTIFYING METABOLITES FROM LIQUID CHROMATOGRAPHY-MASS SPECTROMETRY MEASUREMENTS

摘要

The present invention relates to a method for identifying metabolites present in a set of samples. The method may include: (a) forming a plurality of peak-groups, wherein each peak-group comprises mass peaks representative of a specific ion in each chromatographic run; (b) forming a plurality of clusters, wherein each cluster comprises at least one peak-group of (a) each having similar chromatographic profiles; and (c) generating a list of metabolite predictions, wherein each metabolite prediction is selected from the plurality of clusters of (b).