Expanding the scope of tile-based GC×GC–TOFMS data analysis (Robert Synovec, MDCW 2024)

🎤 Presenter: Robert Synovec, Caitlin Cain, Lina Mikaliunaite (University of Washington, Seattle, USA)

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💡 Book in your calendar: 16th Multidimensional Chromatography Workshop (MDCW) 3 - 5. February 2025

Abstract

Comprehensive two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GC×GC–TOFMS) is a powerful instrumental platform for the analysis of complex samples. Chemometric data analysis approaches play a pivotal role in the analytical workflow, translating the raw data into useful chemical information.

We are developing and applying advanced approaches for the analysis of GC×GC–TOFMS data. Previously, we established tile-based Fisher-ratio (F-ratio) analysis, a statistically based data mining method to discover analytes that distinguish sample classes based upon a supervised experimental design. More recently, we have expanded the scope of using the same tile-based software platform for other purposes, such as the simple comparison of two chromatogram (1v1 analysis) and unsupervised feature selection using relative variance ranking, which can be used for principal components analysis (PCA) and partial least squares (PLS). For all of these chemometric approaches the same tile-based approach is used, but with different quantitative metrics for “hitlist” generation, enabling the rapid and high-quality extraction of the most useful analyte information. Recent advances are aimed at improving the overall hitlist ranking capability of the software, coupled with implementing in various chemometric methods. Applications dealing with metabolomics, fuel, food quality and safety, and environmental studies will be presented.