Nontargeted workflows for chemical hazard analyses are highly desirable in the food safety and integrity fields to ensure human health. Two different analytical strategies, nontargeted metabolomics and chemical database filtering, can be used to screen unknown contaminants in food matrices. Sufficient mass and chromatographic resolutions are necessary for the detection of compounds and subsequent componentization and interpretation of candidate ions. Analytical chemistry-based technologies, including gas chromatography-mass spectrometry (GC-MS), liquid chromatography-mass spectrometry (LC-MS), nuclear magnetic resonance (NMR), and capillary electrophoresis-mass spectrometry (CE-MS), combined with chemometrics analysis are being used to generate molecular formulas of compounds of interest. The construction of a chemical database plays a crucial role in nontargeted detection. This review provides an overview of the current sample preparation, analytical chemistry-based techniques, and data analysis as well as the limitations and challenges of nontargeted detection methods for analyzing complex food matrices. Improvements in sample preparation and analytical platforms may enhance the relevance of food authenticity, quality, and safety.
Keywords: food safety and integrity; mass spectrometry; metabolomics; nontargeted detection; nuclear magnetic resonance.