Metabolic Pathway Directed Targeted Metabolomics by Mining High Resolution Full Scan MS Data Sets – a Food Metabolomics Case Study

A previous study demonstrated that non-targeted metabolomics enabled differentiation of coffee types based on their assigned flavor intensity and identified trigonelline (N-methyl-nicotinic acid) as one characteristic compound for weak coffee. This poster demonstrates a novel workflow for a pathway driven targeted metabolomics approach based on the same high resolution LC-QTOF data files used for the initial non-targeted profiling.