Patent ID: 8372288

Claim:
A non-transitory machine-readable data storage device embodying a program of machine-executable instructions to match peaks in liquid chromatography-mass spectroscopy (LC-MS) datasets from multiple runs, wherein said program comprises steps of: generating, by employing a processor and a memory in communication with said processor, an aligned query list for peaks from a first dataset from a first LC-MS run; generating, by employing said processor and said memory, a target peak list for peaks from a second dataset from a second LC-MS run; generating, by employing said processor and said memory, a mass-to-charge ratio (m/z) tolerance parameter and a retention time (Rt) tolerance parameter that satisfy a specification input criterion for a false matching rate between said aligned query list and said target peak list; determining, by employing said processor and said memory, a true matching rate between said aligned query list and said target peak list employing said m/z tolerance parameter and said Rt tolerance parameter; selecting, by employing said processor and said memory, an optimized m/z tolerance value and an optimized Rt tolerance value by repeating said step of selecting said m/z tolerance parameter and Rt tolerance parameter and said step of determining said true matching rate; and generating, by employing said processor and said memory, an optimal list of matches among peaks across said aligned query list and said target peak list employing said optimized m/z tolerance value and said optimized Rt tolerance value as matching parameters.