中成药丸剂水分测定近红外定量分析模型的建立及应用

Construction and Application of Model of Near Infrared Spectroscopy Quantitative Analysis for Determination of Water in Pills of Chinese Medicine

[目的]利用近红外漫反射光谱建立快速测定中成药丸剂水分的方法。[方法]采用谱段范围为6 572.6～4 246.8cm-1,预处理方法为一阶导数,回归方法为偏最小二乘(PLS)法建立近红外漫反射光谱,与《中华人民共和国药典》2010年版一部中水分测定法测得中成药丸剂的水分值之间的多元校正模型比较,预测中成药丸剂中的水分。[结果]采用35个浓度范围为7.1%～21.2%样品经内部交叉验证建立预测模型,交叉验证均方差为1.06%,相关系数为0.9872。用15个样品对两种方法验证,结果绝对偏差平均值为0.6%,相对偏差平均值为5.4%。[结论]该法快速无损,建模过程简单,易于操作和掌握,可用于对中成药丸剂水分测定的快速初筛。

[Objective]To rapidly determine water in pills of Chinese medicine with near infrared spectroscopy （NIRS） [ Methods]NIRS was established with wavelength of 6572.6-4246.8 cm-1, applying the first derivative as preprocessing, partial least squares （PLS）as regression method. Water in pills of Chinese medicine was predicted when compared with that in multivariate cali- bration models in Chinese Pharmacopoeia, published in 2010. [ Results ]Prediction models were established by internal cress validation, taking 35 samples with concentration of 7.1%-21.2%, with root mean square error of cress validation（RMSECV）of 1.06%, correlation coefficient of 0.9872. Two methods were proved by using 15 samples, with mean absolute deviation of 0.6% and mean relative deviation of 5.4%.[Conclusion]The method is rapid and non-destructive, simple and easy to practice, so it can be applied in determining water in pills of Chinese medicine.