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Untargeted analysis of comprehensive two-dimensional (2D) gas chromatography time-of-flight mass spectrometry (GC×GC-TOFMS) data has the potential to be hindered by run-to-run retention time shifting. To address this challenge, tile-based Fisher ratio (F-ratio) analysis (FRA) has been developed, which utilizes a supervised, untargeted approach involving a chromatographic segmentation routine termed "tiling" combined with the ANOVA F-ratio statistic to discover class-distinguishing analytes while minimizing false positives arising from shifting. The tiling algorithm is designed to account for retention shifting in both separation dimensions. Although applications of FRA have been reported, there remains a need to thoroughly evaluate the robustness of FRA for different levels of run-to-run retention shifting in order to broaden the scope of its application. To this end, a novel method of simulating GC×GC-TOFMS chromatograms with realistic run-to-run shifting is presented by random generation of low-frequency "shift functions". The dimensionless retention-time precision,δ |
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