A scalable digital fingerprint approach for comprehensive authentication of traditional Chinese medicine compound formulas.

BACKGROUND: The intricate herbal diversity and chemical complexity inherent in TCM compound formulas necessitate advanced authentication strategies to overcome long-standing quality control challenges. Current research in this field remains exploratory. METHODS: This study proposes a novel strategy for authenticating the herbal composition of TCM compound formulas using digitized ion-pair fingerprints (DIPF) to achieve accurate identification of constituent herbs. We selected 100 TCM compound formulas comprising 147 distinct herbs. A standardized Python-based procedure was developed to automatically acquire DIPF, establishing a comprehensive fingerprint database for all 147 herbs. Using these herbal fingerprints as reference standards, the 100 TCM compound formulas were authenticated by calculating the Matching Credibility (MC) for each constituent herb. Herbal composition was determined based on an MC thresholds. RESULTS: This study systematically established a high-throughput, DIPF strategy for authenticating both individual herbs and complex TCM compound formulas. By integrating UPLC-Q-TOF/MS and UPLC-Q-TRAP/MS platforms, we developed universal acquisition methods, constructed a robust database containing 147 herbs, and validated its application in identifying 100 classic formulas. Among the 100 TCM compound formulas analyzed (total herb constituent occurrences: 653), all MC values exceeded 90%. CONCLUSIONS: This approach proved efficient and feasible for the rapid identification of herbal constituents within complex formulas. The DIPF methodology provides a core framework for constructing digital quality control systems for TCM, representing a strategic pathway toward modernized pharmaceutical standardization.