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应用化学计量学与近红外光谱方法相结合,分析了盐酸雷尼替丁胶囊。以交叉验证均方根误差(RMSECV)、预测均方根误差(RMSEP)和决定系数为评价指标,分别建立了上述药物的定性和定量分析的模型。在定性判别分析方面,当采用多元散射校正(MSC)和一阶导数法对NIRS谱图进行预处理,并确定样品判别模型的主成分数为6,波长范围在波数为9 090.92~4 008.81cm~(-1)之间时误判数为0;在定量分析方面,选定的建模条件为:光谱的预处理方法为一阶导数法,建模波段在9 090.92~4 008.81cm~(-1)波数之间,主因子数为5。对13批次样品进行验证,测定值与预测值的相对偏差在-4.20%~4.04%之间。
The combination of chemometrics and near infrared spectroscopy was used to analyze ranitidine hydrochloride capsules. The models of qualitative and quantitative analysis of the above drugs were established respectively by using RMSECV, RMSEP and coefficient of determination as evaluation indexes. In qualitative discriminant analysis, when using multiple scattering correction (MSC) and first derivative method to preprocess the NIRS spectrum, the main component of the discriminant model is determined to be 6, the wavelength range is between 9 090.92 ~ 4 008.81 cm ~ (-1). For the quantitative analysis, the selected modeling conditions are as follows: the pretreatment method of the spectrum is the first derivative method, the wave band of the model is in the range of 9090.92 ~ 4008.81cm ~ ( -1) wavenumber between the number of the main factor of 5. The samples from 13 batches were validated. The relative deviation between measured and predicted values was between -4.20% and 4.04%.