全二维气相色谱-质谱对喷气燃料的特征筛选分析

Feature Selection and Analysis of Jet Fuel by Comprehensive Two-Dimensional Gas ChromatographyMass Spectrometry

  • 摘要: 以各地炼油厂收集的21个喷气燃料样品为研究对象,采用全二维气相色谱-质谱法进行定性和半定量分析。配置了极性-非极性柱系统的全二维气相色谱-串联单四极杆质谱仪(GC×GC-qMS)可以显著提高峰容量,在分析组分复杂的喷气燃料时具有明显优势。讨论了基于百分比响应值的方差分析中F比值法,筛选喷气燃料的特征组分,比较了几种确定F比值阈值的方法,最终选用Z得分法筛选出Z得分大于3的16个特征组分。结果表明:C10~C12的烷基苯、茚满类、四氢化萘类等组分在不同组样品间的差异较大。最后结合m/z 117~118或m/z 131~132的提取离子流色谱图(EIC),比较了传统一维气相色谱-质谱与全二维气相色谱-质谱对特征组分的分离分析效果,发现后者检测出峰的数量明显多于前者,并且该质荷比范围的提取离子对喷气燃料具有一定的区分效果。该方法可为筛选全二维气相色谱-质谱的实验数据提供参考。

     

    Abstract: 21 jet fuel samples collected from different refineries around different regions in China were took as the research objects. Comprehensive two-dimensional gas chromatography-mass spectrometry was used for qualitative and semi-quantitative analysis. A comprehensive two-dimensional gas chromatography coupled with single quadrupole mass spectrometry (GC×GC-qMS) equipped with polar-nonpolar column system can significantly increase the peak capacity, which had obvious advantages in analyzing jet fuel with complex components. Based on percentage response (the percentage of each peak volume to all peak volumes), the method of F-ratio (the ratio of the average square error between the dataset to the average square error within the dataset) in analysis of variance (ANOVA) was used to select feature components of jet fuel samples. The results showed that monocyclic aromatic hydrocarbons, indane series, tetralin series with number of carbon atoms in the range of C10-C12 varied greatly between different groups of jet fuel samples. Different methods for determining the threshold of F-ratio were compared, and the Z-score method was finally used to select experimental data, in which case a total of 16 feature components with Z-score were greater than 3 based on the percentage response F-ratio of the samples. Ultimately, combined with the extracted ion current chromatogram (EIC) with m/z 117-118 or m/z 131-132, the traditional one-dimensional gas chromatography-mass spectrometry (GC-MS) and GC×GC-qMS were compared with effectiveness of separation and analysis of the feature components. The detected peaks were obviously more than the former, and the extracted ions in this mass-to-charge ratio range had a certain distinguishing effect on jet fuel samples. This paper provided a method for comprehensive analysis of jet fuel components, and also provided a reference for selecting useful data while preserving the features of the largest difference between groups, reducing the large amount of experimental data generated in GC×GC-qMS.

     

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