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对于多原子分子聚合物的红外光谱和核磁共振谱,讨论了为鉴定和研究其结构所设计的一般的专家系统的理论基础。评论了旨在设计“光谱-结构”专家系统的活动,并举例说明适用于PC AT系统的最新方法的操作。介绍了由实现专家系统及实际诊断和分析复杂化合物的结构有关问题而产生的经验。着重分析了结论填充数据库时不可避免的是固有的和由建立和解反向光谱问题的关键特性引起的主观性,从而可以得出结论设计任何全自动的专家系统在原理上是不可行的。
For the infrared spectrum and nuclear magnetic resonance spectrum of polyatomic molecular polymers, the theoretical basis of a general expert system designed to identify and study its structure is discussed. Commented on the activities designed to design a “spectroscopy-structure” expert system and illustrated the operation of the latest method for PC AT systems. The experience gained from the implementation of expert systems and the practical diagnosis and analysis of structural problems associated with complex compounds is presented. Emphasis was placed on analyzing the subjectivity inherent in the conclusion of database populations and the key features resulting from the establishment of a solution to the inverse spectral problem, leading to the conclusion that the design of any fully automated expert system is not plausible in principle.