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Source attribution and structure classification-assisted strategy for comprehensively profiling Chinese herbal
Jinfeng Chen1, Ziyi Shi1, Yuelin Song2
1State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, China.
Journal of Chromatography. A
|August 21, 2016
Summary
A new strategy rapidly profiles Chinese herbal formulas (CHF) by attributing chemical sources and classifying structures. This method successfully characterized 261 components in Ganmaoling granule (GMLG), showcasing its efficiency for comprehensive chemical profiling.
Area of Science:
- Analytical Chemistry
- Pharmacology
- Natural Product Chemistry
Background:
- Chinese herbal formulas (CHF) possess intricate chemical compositions, posing challenges for comprehensive analysis.
- Accurate profiling of CHF is crucial for quality control, safety, and efficacy assessment.
Purpose of the Study:
- To develop and validate a rapid, comprehensive strategy for source attribution and structure classification of compounds in CHF.
- To apply this strategy to Ganmaoling granule (GMLG) as a representative example.
Main Methods:
- Utilized liquid chromatography coupled with hybrid ion trap-time of flight mass spectrometry (LC-IT-TOF-MS) for comprehensive data acquisition.
- Employed scheduled multiple reaction monitoring (sMRM) on LC-Q-Trap-MS for targeted ion profiling.
- Integrated mass defect filtering (MDF) and diagnostic fragment ion filtering (DFIF) for structural classification.
- Applied mass fragmentation rules and a 'structure extension' approach for compound identification.
Main Results:
- Successfully characterized 261 components in GMLG, including 148 trace components.
- Demonstrated automated source attribution using software functionalities.
- Achieved high sensitivity through online optimization of sMRM parameters.
Conclusions:
- The developed strategy provides an efficient approach for rapid and global characterization of CHF chemical profiles.
- This method facilitates detailed analysis of complex herbal medicine compositions.
- The findings support the application of this strategy for quality control and research of traditional Chinese medicines.
