Comprehensive and in-depth understanding of the molecular structure of low-rank coals is the basis for clean and efficient utilization. The detailed molecular structure of sequential thermal dissolution (TD) extracts from a subbituminous coal was characterized using a high-resolution mass spectrometry run in a tandem MS method, in-source collision-activated dissociation. Cyclohexane and toluene TD extracts released compounds with less oxygen and more nitrogen atoms located on aromatic cores compared to ethanol and isopropanol TD extracts. Archipelago-structured compounds presented in asphaltenes were also observed in compounds from toluene TD extract. Principle component analysis, a multivariate statistical method, was introduced to mine molecular characteristics of the TD extracts. TD yield and relative abundance of CH class (without heteroatom) became the key point to determine the clustering pattern for whole molecules and aromatic cores, respectively.

对低级煤分子结构的全面深入了解是清洁高效利用的基础。使用串联质谱法运行的高分辨率质谱法（源内碰撞活化解离）对亚烟煤连续热溶解（TD）提取物的详细分子结构进行了表征。与乙醇和异丙醇TD提取物相比，环己烷和甲苯TD提取物释放的化合物具有更少的氧原子和更多的位于芳族核上的氮原子。甲苯TD提取物中的化合物中也观察到了沥青质中存在的群岛结构化合物。引入主成分分析（一种多元统计方法）来挖掘TD提取物的分子特征。