Rapid differentiation of Xihuangcao from the three Isodon species by UPLC-ESI-QTOF-MS/MS and chemometrics analysis

BACKGROUND: Isodon lophanthoides, I. lophanthoides var. graciliflorus and I. serra are the three botanical sources of Xihuangcao, which are often used indiscriminately in herbal products. The aim of this study was to develop a rapid and accurate analytical method to identify the three different botanical sources of Xihuangcao by combining UPLC-ESI-QTOF-MS with chemometrics analysis. METHODS: Fifteen batches of plants were collected as reference materials and their chemical profiles were analyzed by UPLC-ESI-QTOF-MS. These data were subsequently processed by statistical methods, including principal component analysis (PCA), hierarchical cluster analysis (HCA) and orthogonal partial least squared discriminant analysis (OPLS-DA). An automated sample class prediction model was also built using Naive Bayes as a class prediction algorithm to rapidly determine the source species of twenty-seven batches of commercial Xihuangcao samples. RESULTS: The base peak chromatograms of the three authenticated species showed different patterns and twenty-seven peaks were chosen, including six diterpenoids, one phenolic acid and two glycosides to distinguish among these three species. The results showed good differentiation among the three species by PCA, HCA and OPLS-DA. Isodon lophanthoides var. graciliflorus was found to be the major botanical source of the commercial samples. CONCLUSION: UPLC-ESI-QTOF-MS and subsequent chemometrics analysis were demonstrated effective to differentiate among the three different species of plants used as Xihuangcao. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1186/s13020-016-0120-y) contains supplementary material, which is available to authorized users.