Pattern recognition-based analysis of the material basis of five flavors of Chinese herbal medicines in Lamiaceae

To study the correlation between five flavors (Wuwei) and the chemical substances of Chinese herbal medicines in Lamiaceae and to establish five flavors identification models.

A total of 245 herbs belonging to the Lamiaceae family were selected from the Pharmacopoeia of the People's Republic of China 2020 and Chinese Materia Medica. A database of the chemical substances of these herbs was constructed, with the chemical substances obtained from the professional literature and databases. A three-level classification system of the material components was established on the basis of the molecular structure and biosynthetic pathway of these substances. Apriori association rule analysis and feature selection were employed to obtain the material basis of the five flavors. A multiple logistic regression analysis method was employed to establish identification models for the five flavors.

The association rule analysis revealed 34 high-value groups and 30 specific groups for the main flavors, and 39 high-value groups and 36 specific groups for the combined flavors. Sixteen groups of chemical components were the decisive groups for the main flavors, and 13 groups were the decisive groups for the combined flavors. Multiple logistic regression analysis was used to successfully establish identification models with an overall accuracy of 88.8% for the main flavors and 87% for the combined flavors.

Five flavors are often characterized by the interaction of multiple classes of substances, and a single class of substances cannot be used to characterize flavors. The organic combination of multiple classes of substances is the material basis of the five flavors, both the main and combined flavors. Significant differences exist in the material basis of the main and combined flavors, suggesting that the "natural flavor" and "functional flavor" may have different material bases.