School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China.
School of Pharmaceutical Sciences, Shandong University, Jinan 250012, China; National Glycoengineering Research Center, Jinan 250012, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2019 Dec 5;223:117324. doi: 10.1016/j.saa.2019.117324. Epub 2019 Jun 27.
In this study, a useful method of Attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR) combined with chemometrics was proposed for rapid quantification of two-indicator components as well as discrimination of Shenzhiling oral liquid in shelf life and over shelf life. Fifteen batches of samples were employed to construct quantitative and discriminant models. Two ingredients (paeoniflorin and cinnamic acid) for quality control were modeled by partial least square regression (PLSR). The discrimination of samples between in shelf life and over shelf life was carried out by using discriminant analysis (DA). The samples were divided into calibration set and validation set according to batches. Different data pre-processing algorithms such as standard-normal-variate (SNV), multiplicative scatter correction (MSC), Savitzkye-Golay (SG) smoothing with derivative methods were applied to reduce the influence of systematic disturbances. Variable selection methods including correlation coefficient (CC), competitive adaptive reweighted sampling (CARS) and interval partial least squares regression (iPLS) were all performed for optimizing the PLSR models and DA model. The results demonstrated that ATR-FTIR combined with chemometrics could be a rapid, convenient and nondestructive approach to evaluate the quality of Shenziling oral liquid.
本研究提出了一种衰减全反射傅里叶变换红外光谱（ATR-FTIR）结合化学计量学的方法，用于快速定量两种指示成分，并对生脉饮口服液在保质期内和保质期外进行鉴别。采用十五批样品构建定量和判别模型。采用偏最小二乘回归（PLSR）对两种质量控制成分（芍药苷和桂皮酸）进行建模。采用判别分析（DA）对保质期内和保质期外的样品进行判别。根据批次将样品分为校准集和验证集。应用标准正态变量（SNV）、乘法散射校正（MSC）、Savitzky-Golay（SG）平滑导数方法等不同的数据预处理算法来减少系统干扰的影响。应用相关系数（CC）、竞争自适应重加权采样（CARS）和区间偏最小二乘回归（iPLS）等变量选择方法对 PLSR 模型和 DA 模型进行优化。结果表明，ATR-FTIR 结合化学计量学可快速、方便、无损地评价生脉饮口服液的质量。
