63.NMRスペクトル分析データに基づく石炭の部分構造推定方式

概要

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Construction of a coal molecular structure model is one of the most important tasks in understanding the relationships between coal structure and reactivity. In general, the model can be constructed by connecting partial structures, such as aromatic class fragments, bridges, and substituents that have been given by coal chemists. Recently, the advance of the NMR tecnology makes it possible to quantitatively determine the carbon atoms with distinguishing bond type. As a result, it has been clarified that the partial structure set estimated by the coal chemists has less accuracy. In order to solve this problem, we propose the method that the input partial structure set is decided based on experimental data by using integer programming.
一般社団法人日本エネルギー学会の論文
1998-11-19