Du Chen-Zhao, Wu Zhi-Sheng, Zhao Na, Zhou Zheng, Shi Xin-Yuan, Qiao Yan-Jiang
Beijing University of Chinese Medicine, Beijing 100102, China.
Key Laboratory of Chinese Medicine Information Engineering, State Administration of Traditional Chinese Medicine, Beijing 100102, China.
Zhongguo Zhong Yao Za Zhi. 2016 Oct;41(19):3563-3568. doi: 10.4268/cjcmm20161911.
To establish a rapid quantitative analysis method for online monitoring of chlorogenic acid in aqueous solution of Lonicera Japonica Flos extraction by using micro-electromechanical near infrared spectroscopy (MEMS-NIR). High performance liquid chromatography(HPLC) was used as reference method.Kennard-Stone (K-S) algorithm was used to divide sample sets, and partial least square(PLS) regression was adopted to establish the multivariate analysis model between the HPLC analysis contents and NIR spectra. The synergy interval partial least squares (SiPLS) was used to selected modeling waveband to establish PLS models. RPD was used to evaluate the prediction performance of the models. MDLs was calculated based on two types of error detection theory, on-line analytical modeling approach of Lonicera Japonica Flos extraction process was expressed scientifically by MDL. The result shows that the model established by multiplicative scatter correction(MSC) was the best, with the root mean square with cross validation(RMSECV), root mean square error of correction(RMSEC) and root mean square error of prediction(RMSEP) of chlorogenic acid as 1.707, 1.489, 2.362, respectively, the determination coefficient of the calibration model was 0.998 5, and the determination coefficient of the prediction was 0.988 1.The value of RPD is 9.468.The MDL (0.042 15 g•L⁻¹) selected by SiPLS is less than the original,which demonstrated that SiPLS was beneficial to improve the prediction performance of the model. In this study, a more accurate expression of the prediction performance of the model from the two types of error detection theory, to further illustrate MEMS-NIR spectroscopy can be used for on-line monitoring of Lonicera Japonica Flos extraction process.
采用微机电近红外光谱(MEMS-NIR)建立金银花提取物水溶液中绿原酸在线监测的快速定量分析方法。以高效液相色谱(HPLC)为参照方法。采用Kennard-Stone(K-S)算法划分样本集,采用偏最小二乘法(PLS)回归建立HPLC分析含量与近红外光谱之间的多元分析模型。采用协同区间偏最小二乘法(SiPLS)选择建模波段建立PLS模型。用RPD评价模型的预测性能。基于两种误差检测理论计算检测限,用检测限科学表达金银花提取过程的在线分析建模方法。结果表明,采用多元散射校正(MSC)建立的模型最佳,绿原酸的交叉验证均方根误差(RMSECV)、校正均方根误差(RMSEC)和预测均方根误差(RMSEP)分别为1.707、1.489、2.362,校正模型的决定系数为0.998 5,预测决定系数为0.988 1。RPD值为9.468。SiPLS选择的检测限(0.042 15 g•L⁻¹)小于原检测限,表明SiPLS有利于提高模型的预测性能。本研究从两种误差检测理论对模型预测性能进行了更准确的表述,进一步说明MEMS-NIR光谱可用于金银花提取过程的在线监测。