Discovery-based analysis of GC×GC–TOFMS data for in-depth studies of cacao and coffee beans

Comprehensive two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GC×GC–TOFMS) is a powerful instrumental platform for the analysis of the volatile and semi-volatile compounds in complex samples. Chemometric data analysis approaches play a pivotal role in the analytical workflow, translating the raw data into useful information. We are developing a variety of advanced tile-based approaches for the analysis of GC×GC–TOFMS data:  Fisher-ratio analysis, 1v1 analysis, and Variance Ranking feature selection coupled with principal components analysis (PCA) and partial least squares (PLS). For all of these approaches, “hitlist” generation enables rapid and high-quality extraction of the most useful analyte information. Applications dealing with cacao and coffee bean studies dealing with commodity quality will be presented.