Patent ID: 8486268

Claim:
A method for matching peaks in liquid chromatography-mass spectroscopy (LC-MS) datasets from multiple runs, said method comprising steps of: generating an aligned query list for peaks from a first dataset from a first LC-MS run; generating a target peak list for peaks from a second dataset from a second LC-MS run; generating 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 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; determining an optimized m/z tolerance value and an optimized Rt tolerance value by repeating said step of generating said m/z tolerance parameter and Rt tolerance parameter and said step of determining said true matching rate; and generating 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.