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

Authors: MOLYNEUX, RUSSELL - University Of Hawaii; Beck, John; Colegate, Steven; EDGAR, JOHN - Commonwealth Scientific And Industrial Research Organisation (CSIRO); Gaffield Jr, William; GILBERT, JOHN - Middle East Technical University; HOFMANN, THOMAS - Technical University Of Munich; MCCONNELL, LAURA - Bayer Cropscience; SCHIEBERLE, PETER - Technical University Of Munich

Submitted to: International Union of Pure and Applied Chemistry
Publication Type: Peer Reviewed Journal
Publication Acceptance Date: 5/6/2019
Publication Date: 8/3/2019
Citation: Molyneux, R.J.; Beck, J.J.; Colegate, S.C.; Edgar, J.; Gaffield B.; Gilbert, J.; Hofmann, T.; McConnell, L.; Schieberle, P. Guidelines for unequivocal structural identification of compounds with biological activity of significance in food chemistry. Pure Appl. Chem. 2019, 91, 1417-1437. https://doi.org/10.1515/pac-2017-1204.
DOI: https://doi.org/10.1515/pac-2017-1204

Interpretive Summary: The intention of this report is to provide standards for the unequivocal identification of biologically active organic compounds which occur in foods and agricultural products. For the purpose of this report “biological activity” is defined in the broadest terms, including for example: odor and taste; nutrients and anti-nutrients; plant and fungal toxins; insect pheromones; allelopathic compounds; contaminants; antioxidants, etc. A scientist from the USDA-ARS Center for Medical, Agricultural and Veterinary Entomology along with internationally-acclaimed scientists from a number of countries met as a committee to provide the rationale for this work that without adequate identification, reports of biological activity for specific components are suspect or meaningless. It is intended that the document will serve as a reference point for compound identification that must be adhered to by authors publishing or reporting original research.

Technical Abstract: 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.