Mass spectrometric evaluation of the soluble species of Shengli lignite using cluster analysis methods

•HCA and EMGM are introduced to reach in-depth statistic results for coal extracts.•The similarities and differences of clusters are visually exhibited in a plot via HCA.•Molecular structures in the same EMGM model have a certain similarity. A coal was extracted and thermally dissolved with cyclohex...

Full description

Saved in:
Bibliographic Details
Published in:Fuel (Guildford) 2019-01, Vol.236, p.1037-1042
Main Authors: Yu, Ya-Ru, Fan, Xing, Chen, Lu, Dong, Xueming, Zhao, Yun-Peng, Li, Bei, Wei, Xian-Yong, Ma, Feng-Yun, Nulahong, Aisha
Format: Article
Language:English
Subjects:
Acetone
Algorithms
Atmospheric models
Cluster analysis
Coal
Cyclohexane
Data processing
Expectation maximum algorithm
Extraction
Hierarchical cluster analysis
Ionization
Lignite
Molecular structure
Multivariate analysis
Organic chemistry
Positive ions
Probabilistic models
R language
Spectrometry
Thermal dissolution
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:•HCA and EMGM are introduced to reach in-depth statistic results for coal extracts.•The similarities and differences of clusters are visually exhibited in a plot via HCA.•Molecular structures in the same EMGM model have a certain similarity. A coal was extracted and thermally dissolved with cyclohexane, acetone and methanol sequentially. The ultrasonic extracts and thermal dissolution (TD) products were analyzed using an Orbitrap mass spectrometer (MS) with an atmospheric pressure chemical ionization source in positive ion mode. Large amounts of MS data were obtained but there were challenges in obtaining meaningful information from the data. The purpose of cluster analysis is to reduce complex multivariate data into meaningful groups. Two cluster analysis methods, hierarchical cluster analysis and expectation maximum algorithm based on Gaussian mixture model (EMGM), run by R language were introduced to obtain in-depth statistical results for compounds in both extracts and TD products. Seven types of heteroatomic compounds (O1, O2, N1, S1, O1N1, O1S1 and N1S1) in the extracts under the condition of ultrasonic extraction with cyclohexane were clustered with EMGM and possible structures of the related models can be inferred by analyzing the relationship between carbon number and double bond equivalent. The application of cluster analysis will provide methodological guidance in studying the structure of coal molecules.
ISSN:0016-2361
1873-7153
DOI:10.1016/j.fuel.2018.09.063