数据挖掘技术在核磁共振谱谱图库中的应用

Data mining technique in the bank of nuclear magnetic resonance spectra

数据挖掘是一门新兴的极具创新性的学科,在许多领域具有广泛的应用,在化学计量学领域的应用也越来越受到人们的重视。本文将数据挖掘技术应用于核磁共振谱的研究,通过相应的挖掘方法将核磁共振谱与有机化合物结构间的关系,表示为特征范围——子结构之间的关联规则,并给出相应的挖掘算法。

As a jumped-up subject full of innovation,data mining has a broad application in many research fields,especially in chemo-metrology.In this paper,the technique of data mining is applied into the research of NMR(Nuclear Magnetic Resonance spectra),and the relationship between nuclear magnetic resonance spectra and organic compound is transformed to the association rules ofeigenspectrum-substructure.The algorithm is given.