Metabolon, Inc.

Elizaveta Freinkman

Anne M Evans

Rex Allen Dwyer

A data analysis method for a component separation/tandem mass spectrometer system, including first and second MS steps which data therefrom includes respective sample components (MS1-SC, MS2-SC), includes analyzing per sample a data set for MS2-SC to determine mass-to-charge ratio and retention index (m/z-RI) for each MS2-SC. m/z-RI for each MS2-SC is compared to a known compound library and matching MS2-SC removed from the data set, the remaining MS2-SC being candidate MS2-SC. Clusters are formed across the candidate MS2-SC, each having m/z-RI within respective ranges per cluster. For each sample within each cluster, MS1-SC within the cluster ranges are retrieved. For each cluster, at most one consensus MS1-SC represents each sample, with corresponding consensus MS2-SC and m/z-RI, and designated as a molecular ion or derivative thereof. Clusters are grouped by consensus RI and candidate clusters from each group are selected and correlated by consensus parameters with an unknown compound.

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Cary, NC, United States of America

Elizaveta Freinkman