Chemical Ingredient Profiling Of Various Botanicals And Dietary Supplements Using LC-MS Coupled With Novel Informatics UNIFI Platform

Natural products chemical ingredient profiling is a challenging task because of the sample complexity and the analyses required. For any natural products related study, regardless of the research focus and the final end goal, ingredient profiling (to elucidate the active compounds from a particular plant), sample comparison (to understand point of origin and to prove authenticity), quantification and identification of target compounds for quality control purpose are all routinely required. Because of the complexity of the sample and large amount of data that can be generated using the most popular approach such as LC/MS, researchers are still challenged by how to narrow down the scope and to obtain meaningful information quickly. Three different botanicals (Hoodia, Terminalia and Chamomile) and their respective dietary supplements were used for the study of targeted and non-targeted analysis of compounds. Here, a streamlined workflow was presented that enables researchers to quickly identify chemical ingredients from botanicals and dietary supplements from a single data independent LC/MS injection. The data independent acquisition provides both precursor exact mass and corresponding fragment ion information from a single injection for facile structural characterization. Data are then searched against the Traditional Medicine Scientific Library provided within the informatics platform from the instrument vendor. Structures of matched experimental and in silico corresponding fragment ions are automatically verified by a software tool imbedded within UNIFI informatics platform. Results are displayed automatically using preset workflow and report templates.