Identify chemical and herbal components of an unknown TCM product using LC/MS coupled with a novel informatics platform

The critical foundation for Traditional Chinese Medicine (TCM) effectiveness originates from the chemical ingredients of the raw herbal materials. Researchers often need to identify chemical ingredients and deduce possible herbal composition for complete unknown products. This is extremely difficult. Because the extreme complexity of the sample, plus the available sample background information is sparse, even with the 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. Here, we present a novel workflow that enables researchers to quickly identify chemical ingredients and deduce possible herbal content from an unknown TCM product from a single LC/MS injection. This paper presents a new approach: obtain both intact and fragment ion information by collecting LC/Exact Mass MS data from a single injection using the data independent acquisition mode (completed in 20 minutes). Data are then searched against the Traditional Medicine Scientific Library provided within the informatics platform from the instrument vendor. Structures of matched components are automatically verified by a software tool imbedded within this informatics platform using each component's corresponding fragment ions. Results are displayed automatically using preset workflow and report templates.