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Retention time drift caused by fluctuations in physical factors such astemperature ramping rate and carrier gas flow rate is ubiquitous inchromatographic measurements. Proper peak identification and alignment acrossdifferent chromatograms is critical prior to any subsequent analysis. This workintroduces a peak identification method called retention time trajectory (RTT)matching, which uses chromatographic retention times as the only input andidentifies peaks associated with any subset of a predefined set of targetcompounds. RTT matching is also capable of reporting interferents. An RTT is a2-dimensional (2D) curve formed uniquely by the retention times of thechromatographic peaks. The RTTs obtained from the chromatogram of a test sampleand of pre-characterized library are matched and statistically compared. Thebest matched pair implies identification. Unlike most existing peak alignmentmethods, no mathematical warping or transformations are involved. Based on theexperimentally characterized RTT, an RTT hybridization method is developed torapidly generate more RTTs without performing actual time-consumingchromatographic measurements. This enables successful identification even forchromatograms with serious retention time drift. Experimentally obtained gaschromatograms and publicly available fruit metabolomics liquid chromatogramsare used to generate over two trillions of tests that validate the proposedmethod, demonstrating real-time peak/interferent identification.

Retention time trajectory matching for target compound peak identification in chromatographic analysis