Citation: ZHANG Xiao-Yun, WANG Fei, LI Guo-Sheng, FAN Xing, YU Ya-Ru, ZHAO Yun-Peng, WEI Xian-Yong, MA Feng-Yun, YU Guo. Cluster Analysis of Molecular Characteristics for Soluble Organic Matter in Coals[J]. Chinese Journal of Analytical Chemistry, ;2019, 47(1): 99-105. doi: 10.19756/j.issn.0253-3820.181585 shu

Cluster Analysis of Molecular Characteristics for Soluble Organic Matter in Coals

ZHANG Xiao-Yun ^1, ,
WANG Fei ¹ ,
LI Guo-Sheng ¹ ,
FAN Xing ^1,2 ,
YU Ya-Ru ¹ ,
ZHAO Yun-Peng ¹ ,
WEI Xian-Yong ¹ ,
MA Feng-Yun ² ,
YU Guo ¹

1.
Key Laboratory of Coal Processing and Efficient Utilization, Ministry of Education, China University of Mining Technology, Xuzhou 221116, China;
2.
Key Laboratory of Coal Clean Conversion & Chemical Engineering Process, Xinjiang Uygur Autonomous Region, College of Chemistry and Chemical Engineering, Xinjiang University, Urumqi 830046, China

Received Date: 9 September 2018
Revised Date: 28 October 2018

Fund Project: This work was supported by the Fundamental Research Funds for the Central Universities, China (No. 2017XKZD10) and Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions.

The recognition of the composition and distribution of organic matter in coal is the basis for the development of coal-based fine chemical industry. High-resolution mass spectrometry (MS) can obtain more abundant molecular information of organic matter in coal compared to routine ones. At the meantime, the large amount of data generated by high-resolution MS brings a challenge to the efficient mining of spectral information. Statistical methods can quickly complete the analysis of a large amount of data, realize data visualization and meet the needs of comprehensive scientific researches. In this study, a two-stage fractional extraction (n-hexane and methanol) was carried out on six coal samples from typical coal mines in China to obtain 12 extracts. Gas chromatography/mass spectrometry (GC/MS) and electrospray-time-of-flight mass spectrometry (ESI-TOF MS) were used to analyze the 12 extracts to explore the molecular characteristics in composition and distribution. Based on the programs tun by R language, systematic cluster analysis of MS data from the 12 extracts could quickly obtain the relative content and distribution of compounds. The clustering results were completely consistent with the actual results. It was found that n-hexane had better extraction effects on alkanes and aromatics, and methanol had a better extraction effect on oxygenates. From GC/MS data, the relative content of aromatic hydrocarbons was the highest, mainly consisting of polycyclic aromatic hydrocarbons. The relative content of ON compounds was the highest in the data from ESI-TOF/MS, because ESI at positive mode inclines to ionize basic nitrogen-containing organic compounds. In the n-hexane extract, ONS-containing compounds had the highest content. For methanol extract, ON-containing compounds had the highest content, which was related to the cleavage of C-S bond.
- Coal structure,
- Mass spectrometry,
- Hierarchical clustering analysis,
- R language
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