Revisiting Some Useful Analytical Methods From the Past: New Applications of Existing Tools Under the Metabolomics Paradigm

Abstract

Thanks to a confluence of several technological advancements over the past severaldecades metabolomics has grown into a prominent field of research. However, its advancement has suffered from a lack of tools. This has been especially problematic as metabolomics increasingly spreads to gas chromatography-mass spectrometry-based studies. In order to help overcome some of these challenges three studies were performed. First, an informative visualization technique originally developed by van Krevelen for petrochemical analysis was updated for high-resolution mass spectroscopy data from metabolomics experiments. The resulting script, OpenVanKrevelen, includes an empirically derived metabolite map and has been demonstrated using experimental metabolomics data. Second, a standard volatile organic compound sampling technique for gas chromatography called solid phase microextraction was adapted for cost effective high-throughput sampling that can be implemented in field settings for metabolomics analysis. Finally, stable isotope labeling and a traditional liquid-liquid extraction method were employed to investigate smoke taint in hybrid Vitis berries for the first time. Results were largely consistent with those from previous studies in V. vinifera demonstrating the susceptibility of hybrid cultivars to this economically damaging phenomenon. Together, all three studies show that while metabolomics has emerged from new technologies it can also benefit greatly from cleverly repurposed tools from the past.