COMBINATORIAL PROBLEMS IN THE TREATMENT OF FUZZY C-13 NMR SPECTRAL INFORMATION IN THE PROCESS OF COMPUTER-AIDED STRUCTURE ELUCIDATION - ESTIMATION OF THE CARBON-ATOM HYBRIDIZATION AND ALPHA-ENVIRONMENT STATES

作     者：BANGOV, IP LAUDE, I CABROLBASS, D 

作者机构：UNIV NICE LARTIC F-06108 NICE 2 FRANCE 

出 版 物：《ANALYTICA CHIMICA ACTA》 (分析化学学报)

年 卷 期：1994年第298卷第1期

页      面：33-52页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070302[理学-分析化学] 0703[理学-化学] 

基　　金：Emory Eye Center  EEC 

主　　题：NUCLEAR MAGNETIC RESONANCE COMBINATORIAL PROBLEMS COMPUTER-AIDED FUZZY THEORY STRUCTURE ELUCIDATION 

摘      要：The information derived from various C-13 nuclear magnetic resonance spectra has in most cases more fuzzy than crisp character. An approach to treat this information by means of the membership function is discussed. The combinatorial problems emerging from such a treatment are critically considered and a structure generation scheme consisting of multiple depth-first procedures is suggested. It permits to constrain the structure generation process through a non-redundant and flexible employment of the spectral information available.