将现代红外光谱分析技术与化学计量学方法相结合, 建立利用红外光谱对短瓣金莲花药材的指标成分进行快速定量分析的方法。 以高效液相色谱法获得短瓣金莲花指标成分(荭草苷、 牡荆苷)的含量作为参考数据, 以傅里叶变换红外光谱技术获取其红外光谱图, 在此基础上利用化学计量学方法将指标成分与红外光谱图数据关联, 构建指标成分的快速预测模型。 以不同比例甲醇-水作为溶剂, 采用室温浸提、 加热回流、 超声辅助工艺提取获得36个短瓣金莲花药材提取物。 利用高效液相色谱法测试短瓣金莲花提取物的荭草苷和牡荆苷含量, 并以傅里叶变换红外光谱仪辅以水平衰减全反射附件测试各样品的红外光谱图。 分别选取29个提取物样品作为检验集, 其余为校正集, 采用TQ Analyst EZ Edition软件进行建模。 以交叉验证相关系数(R2)和交叉验证误差均方根(RMSEC)为指标选择光谱预处理方法、 定量分析方法和建模波段, 用预测误差均方根(RMSEP)考核模型的预测效果。 通过筛选得到优化的光谱预处理方法为标准正态分布校正(SNV)和二阶导数(13点平滑), 定量分析方法为偏最小二乘(PLS)方法, 荭草苷和牡荆苷的最佳波段分别为2 050~650和1 900~650 cm-1。 以PLS法构建的荭草苷和牡荆苷模型的相关系数分别为0.919 8和0.970 8, 模型预测结果的相对偏差分别在-2.0%~3.2%和-3.4%~4.7%之间。 鉴于红外光谱技术所具有的测试迅速、 微观宏观指纹特性、 定性定量皆可分析、 对环境无污染等特点, 利用红外光谱法可对中药提取物的指标成分进行快速、 准确、 环保、 高效的分析, 为中药的质量控制提供了新的思路和解决方案。

Combined with chemometrics methods, rapid quantitative analysis of the quality control components of Trollius ledebouri was developed by modern infrared spectroscopy. The reference data of the representative components, orientin and vitexin, were obtained by HPLC method, and the infrared spectra were obtained by Fourier transform infrared spectroscopy. On this basis, the index components were correlated with the infrared spectra data by chemometrics methods, and the fast prediction models of the index components were established. Thirty-six extracts of Trollius ledebouri were obtained by room temperature extraction, heating reflux and ultrasound-assisted extraction with different ratios of methanol-water as solvent. The contents of orientin and vitexin in the extracts of Trollius ledebouri were determined by HPLC method, and the infrared spectra of the samples were measured by Fourier transform infrared spectroscopy (FTIR) aided by horizontal attenuated total reflectance (HATR) accessory. TQ Analyst EZ Edition software was used to establish the models, in which 29 extract samples were as test set and the rest as calibration set. Cross validation correlation coefficient (R2) and cross validation error mean square root (RMSEC) were used as indexes to select spectral pretreatment method, quantitative analysis method and modeling wave range, and root mean square error of prediction (RMSEP) was used to evaluate the prediction effect of the model. The optimized spectral pretreatment methods were standard normal distribution verification (SNV) correction and second derivative (13-point smoothing) of standard normal distribution. The quantitative analysis method was PLS. And the optimal wave range of orientin and vitexin were 2 050~650 and 1 900~650 cm-1, respectively. The correlation coefficients of orientin and vitexin models constructed by PLS method were 0.919 8 and 0.970 8, respectively. The relative deviations of the predicted results were -2.0%~3.2% and -3.4%~4.7%, respectively. Since the possessing has unique advantages, such as rapid measurement, fingerprint characteristics, qualitative and quantitative analysis, being environment friendly, the infrared spectroscopy can be used to indicate the representative ingredients of Chinese herbal extracts quickly, accurately, environment friendly and efficiently, thus providing a new idea and a feasible solution for the quality control of traditional Chinese herbal medicines.