论文部分内容阅读
将新近发展的非负矩阵因子分解法(NMF)与最小二乘相结合,提出一套对手性药物重叠峰的HPLC-DAD二维数据作化学波谱分辨和定量分析的方法。因无选择性检测波长,手性药物的重叠组分无法分别检测。本文首先应用NMF实现重叠峰的光谱色谱分辨,在此基础上,结合最小二乘拟合,实现了对重叠组分的同时定量。对实测体系手性药物盐酸舍曲林及顺式对映体重叠峰的分析．证明该解析方法与传统的垂直分割法相比,可获得更令人满意的结果,回收率在95．5-104．5％,符合仪器分析的要求。该方法在手性药物未完全分离的情况下,可获知在混合体系中手性药物及对映体量的多少,对手性药物进一步分离纯化有指导作用。表明化学计量学方法与现代分析手段有机结合,为手性药物等复杂体系的分析提供新途径。
Combining the newly developed non-negative matrix factorization (NMF) with least squares, a set of HPLC-DAD two-dimensional data of overlapping peaks of chiral drugs was proposed for chemical spectral resolution and quantitative analysis. Due to the non-selective detection wavelength, the overlapping components of chiral drugs can not be detected separately. In this paper, we first use NMF to realize the spectral peak resolution of overlapping peaks. On the basis of this, combined with least square fitting, we can achieve the simultaneous quantification of overlapping components. Analysis of the overlapping peaks of sertraline hydrochloride and cis - enantiomer of the chiral drug in the experimental system. The results show that the method is more satisfactory than the traditional method of vertical segmentation. The recovery rate is 95.5-104.5%, which meets the requirements of instrumental analysis. When the chiral drug is not completely separated, the method can know the amount of the chiral drug and the enantiomer in the mixed system and can guide the further separation and purification of the chiral drug. It shows that the combination of chemometric methods and modern analytical methods provides a new way for the analysis of complex systems such as chiral drugs.