TY - JOUR
T1 - A strategy to identify and quantify closely related adulterant herbal materials by mass spectrometry-based partial least squares regression
AU - Wang, Li
AU - Liu, Li Fang
AU - Wang, Jian Ying
AU - Shi, Zi Qi
AU - Chang, Wen Qi
AU - Chen, Meng Lu
AU - Yin, Ying Hao
AU - Jiang, Yan
AU - Li, Hui Jun
AU - Li, Ping
AU - Yao, Zhongping
AU - Xin, Gui Zhong
PY - 2017/7/18
Y1 - 2017/7/18
N2 - In this study, a new strategy combining mass spectrometric (MS) techniques with partial least squares regression (PLSR) was proposed to identify and quantify closely related adulterant herbal materials. This strategy involved preparation of adulterated samples, data acquisition and establishment of PLSR model. The approach was accurate, sensitive, durable and universal, and validation of the model was done by detecting the presence of Fritillaria Ussuriensis Bulbus in the adulteration of the bulbs of Fritillaria unibracteata. Herein, three different MS techniques, namely wooden-tip electrospray ionization mass spectrometry (wooden-tip ESI/MS), ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-QTOF/MS) and UPLC-triple quadrupole tandem mass spectrometry (UPLC-TQ/MS), were applied to obtain MS profiles for establishing PLSR models. All three models afforded good linearity and good accuracy of prediction, with correlation coefficient of prediction (rp2) of 0.9072, 0.9922 and 0.9904, respectively, and root mean square error of prediction (RMSEP) of 0.1004, 0.0290 and 0.0323, respectively. Thus, this strategy is very promising in tracking the supply chain of herb-based pharmaceutical industry, especially for identifying adulteration of medicinal materials from their closely related herbal species.
AB - In this study, a new strategy combining mass spectrometric (MS) techniques with partial least squares regression (PLSR) was proposed to identify and quantify closely related adulterant herbal materials. This strategy involved preparation of adulterated samples, data acquisition and establishment of PLSR model. The approach was accurate, sensitive, durable and universal, and validation of the model was done by detecting the presence of Fritillaria Ussuriensis Bulbus in the adulteration of the bulbs of Fritillaria unibracteata. Herein, three different MS techniques, namely wooden-tip electrospray ionization mass spectrometry (wooden-tip ESI/MS), ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-QTOF/MS) and UPLC-triple quadrupole tandem mass spectrometry (UPLC-TQ/MS), were applied to obtain MS profiles for establishing PLSR models. All three models afforded good linearity and good accuracy of prediction, with correlation coefficient of prediction (rp2) of 0.9072, 0.9922 and 0.9904, respectively, and root mean square error of prediction (RMSEP) of 0.1004, 0.0290 and 0.0323, respectively. Thus, this strategy is very promising in tracking the supply chain of herb-based pharmaceutical industry, especially for identifying adulteration of medicinal materials from their closely related herbal species.
KW - Fritillariae cirrhosae bulbus
KW - Herbal adulteration
KW - Mass spectrometric techniques
KW - Partial least squares regression
UR - http://www.scopus.com/inward/record.url?scp=85018417853&partnerID=8YFLogxK
U2 - 10.1016/j.aca.2017.04.023
DO - 10.1016/j.aca.2017.04.023
M3 - Journal article
SN - 0003-2670
VL - 977
SP - 28
EP - 35
JO - Analytica Chimica Acta
JF - Analytica Chimica Acta
ER -