摘要
目的：采用近红外光纤光谱技术对复方益肝灵胶囊进行快速判断厂家归属以及快速检定其中水飞蓟素的含量。方法：以全国6个企业生产的39批复方益肝灵胶囊作为分析对象,建立聚类分析模型。光谱预处理方法为二阶导数加矢量归一化;平滑点：13;光谱范围：9000～4100 cm-1;光谱之间距离采用欧氏距离,光谱和类之间距离采用方差平方和法（Ward’s算法）。同样以全国6个企业生产的39批复方益肝灵胶囊作为分析对象,建立定量分析模型。光谱预处理方法为一阶导数加矢量归一化法;光谱范围：7100～4250 cm-1和9100～7300 cm-1;采用偏最小二乘法回归。结果：聚类模型可以很好的区分训练集中的药品,在对作为测试集的光谱进行验证中全部判断正确。所建立的定量模型交叉验证均方根误差（RMSECV）为0.128,决定系数为96.54%,外部验证均方根误差（RMSEP）为0.144,相关系数为96.87%。结论：该聚类方法和定量模型快速、简便、准确和可靠,可以满足药品现场快速检查的需要。
Objective： To rapidly identify the Compound Yiganling Capsules from different manufactures by near-infrared fibre-optical spectroscopy and detect the content of silymarin. Methods： Thirty nine batches of Compound Yiganling Capsules from six manufactures were used as the objects. Clustering analysis model of Compound Yiganling Capsules was established. The spectra were pretreated with the second derivative and vector normalization; the number of smoothing point was thirteen; the wavelength range was 9000-4100 cm-1; the distance between the spectra was Euclidean distance, and the distance between the spectra and the class was the sum of square of the variance method （Ward＇s method）. The quantitative model was established using the same samples. The spectra were pretreated with the first Derivative and vector normalization; The wavelength ranges were 7100-4250 cm-1 and 9100-7300 cm-~; The regression method was partial least squares （PLS） algorithm. Results： The clustering model can identify the samples of training set, and validate test set of spectra accurately. For the quantitative model of the content of silymarin, the root mean square error of cross validation （RMSECV） was 0.128 with the determination coefficient R 96.54%. The root mean square error of prediction （RMSEP） was 0.144 with a correlation coefficient R of 96.87%. Conclusion： The clustering analysis and the quantitative model were rapid, simple, accurate and reliable which can be applied to fast drug analysis.
出处
《中国药事》
CAS
2015年第8期879-884,共6页
Chinese Pharmaceutical Affairs
关键词
近红外光谱
快速检验
无损分析
复方益肝灵胶囊
聚类分析
水飞蓟素
定量模型
near infrared spectroscopy （NIRS）
rapid testing
non-destructive analysis
Compound Yiganling Capsules
clustering analysis
silymarin
quantitative model
