High-resolution mass spectrometry-based mass defect filtering for characterization of traditional Chinese medicine: a review

Abstract

The components of traditional Chinese medicine(TCM) are characterized by diversity and complexity, and the comprehensive characterization of chemical compositions is the premise to study the effective substances of TCM. High-resolution mass spectrometry(HRMS) is an important tool for qualitative analysis of the complex composition of TCM. A series of HRMS post-processing strategies have been greatly developed and applied for the analysis of complex HRMS data and the structural annotation of chemical components. Considering that the structural analogues tend to have a specific range of mass defect, mass defect filtering(MDF) can be subjected to HRMS data for rapid identification of TCM structural analogues. As a representative data-mining strategy, MDF can effectively improve the characterization efficiency of target compounds in the complex system of TCM. In recent years, classic MDF has been developed into various modified MDF technologies, facilitating the efficient interpretation of HRMS data. This review introduced the principles and characteristics of different MDF technologies and summarized the application of MDF in the qualitative analysis of TCM to provide a comprehensive reference for the research on component characterization and structural identification in TCM.