Guidelines for unequivocal structural identification of compounds with biological activity of significance in food chemistry (IUPAC Technical Report)

Isolation of endogenous constituents of foods is generally performed in order to elucidate the biological activity of individual compounds and their role with respect to factors such as organoleptic qualities, health and nutritional benefits, plant protection against herbivores, pathogens and competition, and presence of toxic constituents. However, unless such compounds are unequivocally defined with respect to structure and purity, any biological activity data will be compromised. Procedures are therefore proposed for comprehensive elucidation of food-based organic structures using modern spectroscopic and spectrometric techniques. Also included are guidelines for the experimental details and types of data that should be reported in order for subsequent investigators to repeat and validate the work. Because food chemistry usually involves interdisciplinary collaboration, the purpose is to inform chemists and scientists from different fields, such as biological sciences, of common standards for the type and quality of data to be presented in elucidating and reporting structures of biologically active food constituents. The guidelines are designed to be understandable to chemists and non-chemists alike. This will enable unambiguous identification of compounds and ensure that the biological activity is based on a secure structural chemistry foundation.