Pharmaceutical Informatics Institute, Zhejiang University, Hangzhou 310058, China.
J Pharm Biomed Anal. 2010 Aug 1;52(4):425-31. doi: 10.1016/j.jpba.2010.01.009. Epub 2010 Jan 18.
A rapid method for simultaneous determination of main phenolic acids in Radix Salvia Miltrorrhiza extract solutions was developed using Fourier transform near infrared spectroscopy in transflective mode and multivariate calibration and HPLC-UV as the reference method. Partial least squares (PLS) algorithm was conducted on the calibration of regression models. The multiplicative scatter correction, Norris derivative and second derivative were adopted for the spectral pre-processing, and the number of PLS factors were optimized by leave-one-out cross-validation. The performance of the final model was evaluated according to root mean square error of prediction (RMSEP) and correlation coefficient (R). The R values achieved in the prediction set were above 0.93. The developed models were used for analysis of unknown samples and routine monitoring with satisfactory results. This work demonstrated that NIR spectroscopy combined with PLS algorithm could be used for the rapid determination of the main phenolic acids of Salvia Miltrorrhiza extract solutions.
建立了一种利用漫反射傅里叶变换近红外光谱结合偏最小二乘法（PLS）和高效液相色谱-紫外检测（HPLC-UV）同时测定丹参提取液中主要酚酸类成分的分析方法。对光谱进行了多元散射校正（MSC）、Norris 导数和二阶导数预处理，并采用留一法交叉验证优化 PLS 模型的主因子数。最后根据预测集的均方根误差（RMSEP）和相关系数（R）对模型进行评价。预测集的 R 值均大于 0.93。该方法用于未知样品的分析和常规监测，结果令人满意。该研究表明，近红外光谱结合 PLS 算法可用于快速测定丹参提取液中主要酚酸类成分的含量。
