基于最大隶属原则的核磁共振波谱模糊识别

波谱学杂志 ›› 2011, Vol. 28 ›› Issue (2): 244-250.

基于最大隶属原则的核磁共振波谱模糊识别

王崇杰¹*，周小波¹，孙丽媛²，孙博¹，付颖¹，张占南¹，许永廷³，冯春梁⁴

1. 辽宁师范大学物理与电子技术学院，辽宁大连 116029; 2. 沈阳航空工业大学理学院，辽宁沈阳 110136; 3. 辽宁师范大学分析测试中心，辽宁大连 116029; 4. 辽宁师范大学化学与化工学院，辽宁大连 116029

收稿日期:2010-07-27 修回日期:2010-11-18 出版日期:2011-06-05 发布日期:2011-06-05
基金资助:
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）.

Fuzzy Recognition of NMR Spectra Based on the Maximum Principle of Membership

WANG Chong-Jie¹*，ZHOU Xiao-Bo¹, SUN Li-Yuan², SUN Bo¹, FU Ying¹, ZHANG Zhan-Nan¹, XU Yong-Ting³, FENG Chun-Liang⁴

1. College of Physics and Electric Technology, Liaoning Normal University, Dalian 116029, China;
2. College of Science, Aeronautical Engineering University of Shenyang, Shenyang 110136, China;
3. Center of Analysis and Test, Liaoning Normal University, Dalian 116029, China;
4. College of Chemistry and Chemical Industry, Liaoning Normal University, Dalian 116029, China

Received:2010-07-27 Revised:2010-11-18 Online:2011-06-05 Published:2011-06-05
Supported by:
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）.

摘要/Abstract

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.

关键词: 核磁共振（NMR）, 模糊识别, 最大隶属原则, 谱峰, 化学位移

Abstract:

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.

Key words: NMR, fuzzy recognition, maximum principle of membership, spectra peaks, chemical shift

中图分类号:

O159
O482.53

王崇杰, 周小波, 孙丽媛, 孙博, 付颖, 张占南, 许永廷, 冯春梁 . 基于最大隶属原则的核磁共振波谱模糊识别[J]. 波谱学杂志, 2011, 28(2): 244-250.

WANG Chong-Jie, ZHOU Xiao-Bo, SUN Li-Yuan, SUN Bo, FU Ying, ZHANG Zhan-Na, XU Yong-Ting, FENG Chun-Liang . Fuzzy Recognition of NMR Spectra Based on the Maximum Principle of Membership[J]. Chinese Journal of Magnetic Resonance, 2011, 28(2): 244-250.

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