“Wake up and smell the coffee! Multidimensional Chromatography, Mass Spectrometry, and Machine Learning to Identify Compounds in Complex Mixtures.”

Hundreds of compounds contribute to the aroma of fresh-ground coffee. At the simplest analytical level, ambient ionization (e.g. DART) mass spectrometry with chemometrics distinguishes different coffees. GC-MS can identify specific compounds from coffees having different geographic origins. GCxGC-HRMS provides the highest level of detail, detecting hundreds of compounds in coffee volatiles. We developed software to integrate and summarize all available data from GCxGC-MS with AI structure analysis tools to simplify the identification of compounds that are not registered in the mass spectral databases. GCxGC-MS analysis of six different coffees identified characteristic compounds that would not be evident with conventional methods.