免疫算法用于复杂样品的GC-MS快速分析

建立了一种基于免疫算法的复杂样品气相色谱-质谱联用(GC-MS)快速分析方法, 该方法采用快速温度程序测定复杂样品的GC-MS信号, 再通过快速解析得到各组分的信息. 计算过程中, 采用各种可能存在于混合物中的组分质谱作为算法的输入, 按照保留时间的顺序逐一对重叠的质谱信号进行解析, 得到各组分的色谱信息. 对于混合物中实际存在的组分可得到该组分的色谱流出曲线, 而对于混合物中不存在的组分所得色谱流出曲线几乎为零. 采用所建立的方法对含有16个组分的有机磷农药混合物进行了分析, 在保留时间10 min内得到了所有组分的色谱信息.

Rapid Analysis of Complex Samples by GC-MS with Immune Algorithm

Immune algorithm(IA) has been proved to be an efficient tool for extracting the information of the components from overlapping signals. Based on IA, a method for rapid analysis of mixture samples via gas chromatography-mass spectrometry(GC-MS) was developed. In the method, the measurement of GC-MS was achieved with a very fast temperature program, and then IA was adopted to obtain the information of each component in the overlapping signal. Taking the mass spectra of all the possible components as the input of the algorithm, the concentration of each component at each retention time can be obtained. The concentrations of all the retention times form the chromatographic profiles of the components. Owing to the character of IA, the extracted concentration for the components that does not really exist in the sample will be zero. GC-MS data of 16-organophosphorus pesticides mixture was investigated by the method. The results show that the chromatographic information of all the components can be extracted from the overlapping signal eluted in 10 min.