全二维气相色谱-质谱结合像素和峰表方法筛选柴油的特征组分

引用本文: 张景顺, 张冠男, 赵柳杨, 王欣, 朱军, 姜红, 刘占芳. 全二维气相色谱-质谱结合像素和峰表方法筛选柴油的特征组分[J]. 分析化学, 2021, 49(8): 1318-1326. doi: 10.19756/j.issn.0253-3820.201624 shu

Citation: ZHANG Jing-Shun, ZHANG Guan-Nan, ZHAO Liu-Yang, WANG Xin, ZHU Jun, JIANG Hong, LIU Zhan-Fang. Feature Selection of Diesel Fuel Using Pixel and Peak Table-based Analysis by Comprehensive Two-Dimensional Gas Chromatography-Mass Spectrometry[J]. Chinese Journal of Analytical Chemistry, 2021, 49(8): 1318-1326. doi: 10.19756/j.issn.0253-3820.201624 shu

全二维气相色谱-质谱结合像素和峰表方法筛选柴油的特征组分

张景顺 ^1, ,
张冠男 ^2, ,
赵柳杨 ^3, ,
王欣 ^1, ,
朱军 ^2, ,
姜红 ^{1,
,} ,
刘占芳 ^{2,
,}

1.
中国人民公安大学侦查学院, 北京 100038;
2.
公安部物证鉴定中心, 北京 100038;
3.
中国人民公安大学信息网络安全学院, 北京 100038

通讯作者: 姜红,E-mail:Jiangh2001@163.com; 刘占芳,E-mail:liuzhanfang2001@163.com

基金项目:
国家重点研发计划项目（No.2017YFC0803804）和公安部技术研究计划项目（No.2016JSYJB09）资助。

摘要: 柴油是一种组分复杂的易燃液体，其原油来源以及生产工艺的不同都会造成组分及含量的差异。本研究以各地炼油厂生产的36个0#柴油样品作为研究对象，对在地域的基础上筛选柴油样品的特征组分进行了研究。使用全二维气相色谱-质谱（GC×GC-MS）分析柴油，可以减少柴油组分的共洗脱。在直接进样与极性-非极性柱系统的实验条件下，计算出色谱峰容量，并且获得了适合指纹图谱分析的点阵图，定性分析了柴油在点阵图中的族分布。使用基于像素的F比值法（F-ratio）和基于峰表的偏最小二乘-判别分析法（PLS-DA）的预处理和化学计量学方法，筛选柴油全二维气相色谱数据。结果表明，C16-C20的烷烃和C7-C12的单环芳烃的组分在不同地域的柴油样品间差异较大。通过对比两种方法的过程和结果，揭示了像素法处理全二维气相色谱数据矩阵的特点，为处理全二维气相色谱-质谱的实验数据提供了参考。

关键词:

English

Feature Selection of Diesel Fuel Using Pixel and Peak Table-based Analysis by Comprehensive Two-Dimensional Gas Chromatography-Mass Spectrometry

1.
School of Investigate, People's Public Security University of China, Beijing 100038, China;
2.
Institute of Forensic Science, Ministry of Public Security, Beijing 100038, China;
3.
School of Information Network Security, People's Public Security University of China, Beijing 100038, China

Corresponding author: JIANG Hong, ; LIU Zhan-Fang,

Received Date: 25 October 2020
Revised Date: 30 March 2021
Fund Project:
Supported by the National Key Research and Development Program of China (No.2017YFC0803804) and the Technical Research Plan of the Ministry of Public Security of China (No.2016JSYJB09).

Abstract: Diesel fuel is one of ignitable liquid with complex components. Different crude oil source and production process would cause differences in its components and content. To select feature components of diesel fuel based on the regional information, 36 samples of 0# diesel fuel, collected from different refineries in China, were taken as the research objects in this work. Comprehensive two-dimensional gas chromatography-mass spectrometry (GC×GC-MS) was used to test diesel fuel, which could greatly reduce the co-elution of diesel fuel components. Additionally, under the experimental conditions such as direct injection and using polar-nonpolar column system, the peak capacity was calculated. The contour plots that were suitable for fingerprinting analysis were obtained, and the family distribution of diesel fuel was qualitatively analyzed. The preprocessing and chemometric methods of pixel-based F-ratio and peak table-based partial least squares-discrimination analysis (PLS-DA) were used to select the comprehensive two-dimensional gas chromatography data of diesel fuel. Finally, the results showed that C16-C20 alkanes and C7-C12 monocyclic aromatic hydrocarbons differed greatly among diesel fuel samples in different regions. By comparing the process and the results of two methods, the characteristics of the pixel-based method for processing comprehensive two-dimensional gas chromatography data matrix was introduced. The feature selection methods could be taken as a reference for processing experimental data of GC×GC-MS.

Key words:

Comprehensive two-dimensional gas chromatography-mass spectrometry
/ Diesel fuel
/ Pixel-based
/ F-ratio
/ Peak table-based
/ Partial least squares-discrimination analysis

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沈阳化工大学材料科学与工程学院沈阳 110142

全二维气相色谱-质谱结合像素和峰表方法筛选柴油的特征组分

通讯作者: 姜红,E-mail:Jiangh2001@163.com; 刘占芳,E-mail:liuzhanfang2001@163.com

English

Feature Selection of Diesel Fuel Using Pixel and Peak Table-based Analysis by Comprehensive Two-Dimensional Gas Chromatography-Mass Spectrometry

Corresponding author: JIANG Hong, ; LIU Zhan-Fang,

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

全二维气相色谱-质谱结合像素和峰表方法筛选柴油的特征组分

通讯作者: 姜红,E-mail:Jiangh2001@163.com; 刘占芳,E-mail:liuzhanfang2001@163.com

English

Feature Selection of Diesel Fuel Using Pixel and Peak Table-based Analysis by Comprehensive Two-Dimensional Gas Chromatography-Mass Spectrometry

Corresponding author: JIANG Hong, ; LIU Zhan-Fang,

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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