光谱学与光谱分析, 2017, 37 (1): 70, 网络出版: 2017-02-09   

红外光谱结合化学计量学对三七总黄酮含量的快速预测研究

Rapid Prediction Study of Total Flavonids Content in Panax notoginseng Using Infrared Spectroscopy Combined with Chemometrics
李运 1,2,3张霁 1,2徐福荣 3王元忠 1,2张金渝 1,2,3
作者单位
1 云南省农业科学院药用植物研究所, 云南 昆明 650200
2 云南省省级中药原料质量监测技术服务中心, 云南 昆明 650200
3 云南中医学院中药学院, 云南 昆明 650500
摘要
中药产地及生长环境的改变会对其次生代谢产物、 质量产生整体性影响。 近年来, 三七产地从道地产地文山扩展到周边县市。 为保证三七质量, 中国药典以三种皂苷含量为指标对三七进行质量控制, 指标较为单一, 难以对三七质量进行整体性评价。 通过紫外-可见分光光度法测定三七总黄酮含量, 傅里叶变换红外光谱结合化学计量学建立三七总黄酮含量快速预测模型; 为三七快速及整体性质量控制提供研究基础。 采集云南省12个产地96个三七样品的紫外与红外光谱。 记录样品紫外光谱268 nm处吸光度, 结合芦丁标准品线性方程计算样品中总黄酮含量。 预处理红外光谱数据采用一阶(1D)、 二阶导数(2D)结合Savitsky-Golay平滑(7点、 9点和11点)处理, Kennard-stone算法将96个个体分为2/3训练集与1/3预测集。 训练集数据用于正交信号校正偏最小二乘回归(OSC-PLSR)模型的建立, 1/7交叉验证用于筛选最佳主成分数, 预测集数据对OSC-PLSR模型预测能力进行验证。 结果显示: (1)标准品芦丁在268 nm处吸光度与浓度相关系数r=0.999 7, 线性浓度范围为5.6~72.0 μg·mL-1, 线性关系良好; (2)道地产区文山州3个产地以及曲靖市罗平、 昆明市石林等产地三七总黄酮含量较高, 平均含量高于7 mg·g-1; (3)相同点数Savitsky-Golay平滑之后, 二阶导数模型预测能力优于一阶导数, 不同处理模型预测能力具有较大差别; (4)预测模型中, 2D+SG 7+OSC-PLSR(R2pre=0.976 1, RMSEP=0.325 2)与2D+SG 11+OSC-PLSR(R2pre=0.946 9, RMSEP=0.382 0)模型预测效果较好, RMSEP均小于0.4, 预测值与检测值接近。 傅里叶变换红外光谱结合OSC-PLSR能够对12个产地三七中总黄酮含量进行快速准确的预测, 为三七整体性质量控制提供一种快速、 简便、 有效的检测方法。
Abstract
The variation on origin and growth environment could make a holistic impact on the secondary metabolites and quality of traditional Chinese medicine. In recent years, the origin of Panax notoginseng is spread from the genuine producing area of Wenshan to surrounding cities. The content of three saponins, as an indicator, is to ensure the quality of Panax notoginseng in Chinese pharmacopoeia. However, a single indicator is limited to comprehensive quality evaluation of Panax notoginseng. In this study, the total flavonoids content of Panax notoginseng was determinated by ultraviolet-visible (UV-Vis) spectrophotometry, Fourier transform infrared (FTIR) spectroscopy combined with chemometrics, as a rapid prediction model of total flavonoids content, was establish to provide some basic information for rapid and holistic quality assessment of Panax notoginseng. A total of 96 UV-Vis and FTIR spectra of Panax notoginseng originated from 12 regions were collected. The UV-Vis spectra of samples were recorded at 268 nm, and the content of total flavonoids was calculated based on standard linear equation of rutin. Pre-processing data were calculated with first (1D) and second derivative (2D), Savitsky-Golay smoothing with seven, nine, and eleven points. 2/3 of the 96 individuals were selected to form the training set by using Kennard-stone algorithm, and the rest were used as prediction set. Training set data were used to establish the orthogonal signal correction-partial least squares regression (OSC-PLSR) model and the 1/7 cross-validation method was used for screening optimal numbers of principal component, the prediction set was utilized to verify the accuracy and reliability of the OSC-PLSR model. Results showed that: (1) The correlation coefficient r of standard rutin was 0.9997, and the linear concentration range was from 5.6 to 72.0 μg·mL-1, namely, there were good correlation between the absorbance and concentration. (2) The Panax notoginseng contained higher content of total flavonoids (more than 7 mg·g-1) in three genuie producing areas of Wenshan, Luoping county and Shilin county. (3) After the same points of Savitsky-Golay smoothing, the model predictive ability of 2D is better than that of 1D, and the predictive ability of different processing model has an obvious difference. (4) In all prediction models, the 2D+SG 7+OSC-PLSR (R2pre=0.976 1, RMSEP=0.325 2) and 2D+SG 11+OSC-PLSR (R2pre=0.946 9, RMSEP=0.382 0) model showed an excellent predictive effect, the value of RMSEP was below 0.4, and the predicted values were close to the detection values. The result indicated that FTIR combined with OSC-PLSR could accurately predict the content of total flavonoids. It could provide a rapid, simple, and effective method for the holistic quality control of Panax notoginseng.

李运, 张霁, 徐福荣, 王元忠, 张金渝. 红外光谱结合化学计量学对三七总黄酮含量的快速预测研究[J]. 光谱学与光谱分析, 2017, 37(1): 70. LI Yun, ZHANG Ji, XU Fu-rong, WANG Yuan-zhong, ZHANG Jin-yu. Rapid Prediction Study of Total Flavonids Content in Panax notoginseng Using Infrared Spectroscopy Combined with Chemometrics[J]. Spectroscopy and Spectral Analysis, 2017, 37(1): 70.

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