论文部分内容阅读
化学计量学算法为重叠GC-MS信号解析提供了有效手段.免疫算法(IAs)可根据标准样品的信号(色谱或质谱)对重叠GC-MS信号进行解析并得到重叠信号中各组分的信息.但是标样信号与实际测量信号之间的差别会造成解析结果出现偏差.针对标样信号与测量信号不一致的问题,作者提出了一种交替迭代算法用于重叠GC-MS测量信号的直接解析.该方法在不提供标样信号的情况下可以解析出组分的质谱和色谱信息.计算过程中,采用随机产生的质谱作为初始输入,利用最小二乘和IA算法交替计算质谱和色谱,直到满足终止条件.采用所建立的方法对40种组分的农药混合物进行了分析,使用快速升温程序在10 min保留时间内得到了全部组分的色谱和质谱信息.
Chemometrics algorithms provide an effective means of overlay GC-MS signal analysis. Immune algorithms (IAs) resolve overlapping GC-MS signals based on standard sample signals (chromatogram or mass spectrometry) and obtain information on the components of the overlapped signal However, the difference between the standard signal and the actual measured signal will lead to the deviation of the analytical result.For the problem of inconsistent standard signal and measured signal, the author proposes an alternating iterative algorithm for the direct analysis of overlapping GC-MS measurement signals . This method can resolve the mass spectrum and chromatographic information of a component without providing a standard signal. In the calculation process, a randomly generated mass spectrum is used as an initial input, and mass spectrometry and chromatography are alternately calculated by least squares and IA algorithms until Satisfying the termination conditions, the established method was used to analyze the pesticide mixtures of 40 components, and the chromatograms and mass spectra of all the components were obtained by the rapid heating program within the retention time of 10 min.