模差渐进投影法解析重叠色谱峰

Analysis of Overlapping Peak of Chromatography by Modules Difference Evolving Projection Method

提出了一种鉴别重叠色谱峰类型的化学计量学方法——模差渐进投影(MDEP)法。该方法利用二维色谱数据中相邻两个色谱流出点的光谱矢量模的和与该两个矢量和的模之差,建立模差-时间(dm-t)曲线判断非纯色谱峰的纯组分区,同时判定第二组分色谱流出点和倒数第二组分色谱结束点。分别以纯组分区的光谱矢量建立正交阵对该色谱峰进行投影运算,得到投影后转换色谱。该转换色谱消除了纯组分区所对应化合物的色谱和光谱信息。对转换色谱重复上述操作至整个色谱峰的模差-时间曲线均为0时终止,得到重叠色谱峰各组分的色谱流出点和结束点。利用上述结果,采用不包含待测组分光谱信息的该重叠峰二维色谱数据建立正交矩阵对该色谱峰进行投影运算,获得待测组分的相似色谱图。通过比对分析即可得到该组分在重叠色谱峰中的光谱和色谱信息。依次操作,即可获得重叠色谱峰中各组分的光谱和色谱信息。采用模差渐近投影法对4组分模拟重叠二维色谱峰及杜香挥发油GC-MS的重叠色谱峰进行了解析,方法简便、结果准确。

The modules difference evolving projection（MDEP）method,a chemometrics method for identification of the types of chromatography was established.The curve of modules difference and time（dm-t） was established by computing the difference of the sum of modules and the modules of the sum of adjacent vectors in two dimension data of chromatography.It could give the purity parts and the first chromatographic point of the second component and the end chromatographic point of the second component from end in the overlapping peak.The orthogonal matrix that was structured with the spectra vector of purity parts of the first component and the last component,could be projection computed with the matrix of the peak,and the changed chromatogram was gained.The changed chromatogram was continued to deal with above methods until the modules difference became zero over the peak and the first chromatographic point and the end chromatographic point of each component were gained.The orthogonal matrix that was structured without the spectra vector of the analyzed component,could be projection computed with the matrix of the peak,and the similar chromatogram of the analyzed component would be gained.The spectral and chromatographic information of the analyzed component could be gained by comparing analysis.In turn,the spectral and chromatographic information of all components could be gained.The impurity peaks of four components with the data of simulated experiment and a real GC-MS data of the volatile oil in Ledum palustre L.var.Angustum E.Busch were analyzed.The method was simple and accurate.