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Mass spectrometric evaluation of the soluble species of Shengli lignite using cluster analysis methods
Fuel ( IF 7.4 ) Pub Date : 2019-01-01 , DOI: 10.1016/j.fuel.2018.09.063 Ya-Ru Yu , Xing Fan , Lu Chen , Xueming Dong , Yun-Peng Zhao , Bei Li , Xian-Yong Wei , Feng-Yun Ma , Aisha Nulahong
Fuel ( IF 7.4 ) Pub Date : 2019-01-01 , DOI: 10.1016/j.fuel.2018.09.063 Ya-Ru Yu , Xing Fan , Lu Chen , Xueming Dong , Yun-Peng Zhao , Bei Li , Xian-Yong Wei , Feng-Yun Ma , Aisha Nulahong
Abstract 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.
中文翻译:
使用聚类分析方法对胜利褐煤可溶性物质进行质谱评价
摘要 用环己烷、丙酮和甲醇依次对煤进行萃取和热溶解。使用 Orbitrap 质谱仪 (MS) 和大气压化学电离源在正离子模式下分析超声波提取物和热溶解 (TD) 产物。获得了大量 MS 数据,但在从数据中获取有意义的信息方面存在挑战。聚类分析的目的是将复杂的多变量数据简化为有意义的组。引入了两种聚类分析方法,层次聚类分析和基于高斯混合模型(EMGM)的期望最大值算法,由R语言运行,以获得提取物和TD产品中化合物的深入统计结果。七种杂原子化合物(O1、O2、N1、S1、O1N1、环己烷超声提取提取物中的O1S1和N1S1)与EMGM聚类,通过分析碳数与双键当量的关系可以推断相关模型的可能结构。聚类分析的应用将为研究煤分子的结构提供方法学指导。
更新日期:2019-01-01
中文翻译:
使用聚类分析方法对胜利褐煤可溶性物质进行质谱评价
摘要 用环己烷、丙酮和甲醇依次对煤进行萃取和热溶解。使用 Orbitrap 质谱仪 (MS) 和大气压化学电离源在正离子模式下分析超声波提取物和热溶解 (TD) 产物。获得了大量 MS 数据,但在从数据中获取有意义的信息方面存在挑战。聚类分析的目的是将复杂的多变量数据简化为有意义的组。引入了两种聚类分析方法,层次聚类分析和基于高斯混合模型(EMGM)的期望最大值算法,由R语言运行,以获得提取物和TD产品中化合物的深入统计结果。七种杂原子化合物(O1、O2、N1、S1、O1N1、环己烷超声提取提取物中的O1S1和N1S1)与EMGM聚类,通过分析碳数与双键当量的关系可以推断相关模型的可能结构。聚类分析的应用将为研究煤分子的结构提供方法学指导。