摘要
介绍了基于最大隶属原则的核磁共振（NMR）波谱模糊识别原理与方法.提出了关于核磁共振波谱模糊集合的概念,并给出了相应的隶属函数.通过建立标准谱数据库和相应的模糊识别算法,实现了核磁共振波谱的快速自动定性分析.对苯酚、邻苯二酚、间苯二酚及对苯二酚4种化合物及其11种混合物样品的1H NMR谱进行了定性分析.结果表明,在粗略找峰和隶属度阈值在0.45~0.85之间较大范围内取值的情况下,方法均给出了准确的识别结果.
The principle and method of fuzzy recognition of NMR spectra based on maximum principle of membership were reviewed.The concept of fuzzy set for NMR spectra was first introduced,and then the membership function was given.By establishing library of standard compounds and algorithm of fuzzy recognition,a quick automatic qualitative analysis was achieved.1H NMR spectra of 11 mixed samples composed of 4 compounds were analyzed.The results show that the compounds in the samples can be recognized accurately even when the peak positions were only calculated roughly,and the threshold of average membership took value from 0.45~0.85.
出处
《波谱学杂志》
CAS
CSCD
北大核心
2011年第2期244-250,共7页
Chinese Journal of Magnetic Resonance
基金
国家自然科学基金资助项目(60572009)
辽宁省科技基金资助项目(99102004)
