Using Natural Products Application Solution with UNIFI to Identify Chemical Ingredients and Deduce Possible Herbal Composition from Unknown Traditional Medicine Tablets

Significance of the Topic

Traditional medicines formulation often involves complex mixtures of botanical, mineral and animal-derived ingredients. Accurate identification of chemical constituents and their herbal sources is critical for safety, quality control and research in natural product analysis.

Objectives and Study Overview

This study demonstrates a comprehensive workflow using the Natural Products Application Solution with UNIFI to identify unknown traditional medicine tablets. The aim is to determine both chemical ingredients and possible herbal composition without prior knowledge of the sample contents.

Methodology and Instrumentation

Sample preparation involved dissolving powdered tablets in MeOH/H2O (3:1), ultrasonic extraction and filtration. Ultraperformance liquid chromatography (ACQUITY UPLC I-Class) coupled to a Xevo G2-S QTof mass spectrometer was operated in data-independent MSE mode using ESI+ and ESI−. Data were acquired over 100–1500 Da, processed using the UNIFI Scientific Information System with an integrated Traditional Medicine Library, and structural verification was automated via MassFragment.

Main Results and Discussion

Automated non-targeted screening matched 288 components to the library, with 37 high-confidence identifications confirmed by fragmentation analysis. Initial matches suggested the presence of Salvia miltiorrhiza (DanShen) and Panax notoginseng (SanQi). Re-importing library entries for these herbs and targeted screening verified 59 major compounds. 3D apex-scan visualization in UNIFI revealed a primary molecular weight distribution between 400–1000 Da and facilitated coelution assessment.

Practical Benefits and Applications

The fully automated workflow reduces manual intervention and expertise requirements, accelerating data processing and minimizing false positives. It offers a robust solution for rapid ingredient profiling, quality control of herbal products, and research into traditional medicine formulations.

Future Trends and Possibilities

Expanding library coverage, integrating machine-learning for improved structural prediction, and coupling quantitative MSE assays will enhance the method. Applications may extend to other herbal matrices, real-time screening platforms, and comprehensive natural product metabolomics.

Conclusion

The Natural Products Application Solution with UNIFI provides a rapid (14 min LC/MS), automated pathway from non-targeted to targeted screening, enabling confident identification of chemical and herbal constituents in unknown traditional medicine tablets. The case study concluded the sample as Sanqi Danshen or Compound DanShen tablet based on confirmed Salvia miltiorrhiza and Panax notoginseng markers.

Reference

1. Using Natural Products Application Solution with UNIFI for the Identification of Chemical Ingredients of Green Tea Extract. Waters Application Note, November 2013; 720004837en.