Chemometric analysis for identification of botanical raw materials for pharmaceutical use: a case study using Panax notoginseng

Jieqiang Zhu; Xiaohui Fan; Yiyu Cheng; Rajiv Agarwal; Christine M V Moore; Shaw T Chen; Weida Tong

doi:10.1371/journal.pone.0087462

Chemometric analysis for identification of botanical raw materials for pharmaceutical use: a case study using Panax notoginseng

PLoS One. 2014 Jan 31;9(1):e87462. doi: 10.1371/journal.pone.0087462. eCollection 2014.

Authors

Jieqiang Zhu¹, Xiaohui Fan¹, Yiyu Cheng¹, Rajiv Agarwal², Christine M V Moore², Shaw T Chen³, Weida Tong⁴

Affiliations

¹ Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China.
² Office of New Drug Quality Assessment, Center for Drug Evaluation and Research (CDER), US Food and Drug Administration, Silver Spring, Maryland, United States of America.
³ Office of New Drugs, Center for Drug Evaluation and Research (CDER), US Food and Drug Administration, Silver Spring, Maryland, United States of America.
⁴ National Center for Toxicological Research (NCTR), US Food and Drug Administration, Jefferson, Arkansas, United States of America.

Abstract

The overall control of the quality of botanical drugs starts from the botanical raw material, continues through preparation of the botanical drug substance and culminates with the botanical drug product. Chromatographic and spectroscopic fingerprinting has been widely used as a tool for the quality control of herbal/botanical medicines. However, discussions are still on-going on whether a single technique provides adequate information to control the quality of botanical drugs. In this study, high performance liquid chromatography (HPLC), ultra performance liquid chromatography (UPLC), capillary electrophoresis (CE) and near infrared spectroscopy (NIR) were used to generate fingerprints of different plant parts of Panax notoginseng. The power of these chromatographic and spectroscopic techniques to evaluate the identity of botanical raw materials were further compared and investigated in light of the capability to distinguishing different parts of Panax notoginseng. Principal component analysis (PCA) and clustering results showed that samples were classified better when UPLC- and HPLC-based fingerprints were employed, which suggested that UPLC- and HPLC-based fingerprinting are superior to CE- and NIR-based fingerprinting. The UPLC- and HPLC- based fingerprinting with PCA were able to correctly distinguish between samples sourced from rhizomes and main root. Using chemometrics and its ability to distinguish between different plant parts could be a powerful tool to help assure the identity and quality of the botanical raw materials and to support the safety and efficacy of the botanical drug products.

Publication types

Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, P.H.S.

MeSH terms

Chromatography, High Pressure Liquid / methods
Electrophoresis, Capillary / methods
Panax notoginseng / anatomy & histology*
Phytotherapy / methods
Spectrophotometry, Infrared / methods

Grants and funding

The authors thank US FDA for financial assistance given under CDER’s Regulatory Science and Review Enhancement (RSR) Program to RA. Participants from Zhejiang University were partially supported by the National Basic Research Program of China (No. 2012CB518405). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.