PREDICTION OF C-13-NUCLEAR MAGNETIC-RESONANCE SPECTRA BY ARTIFICIAL-INTELLIGENCE - THE PROBLEM OF CODING STRUCTURES

被引:13
作者
GASTMANS, JP [1 ]
ZURITA, JC [1 ]
SAHAO, J [1 ]
EMERENCIANO, VD [1 ]
机构
[1] UNIV SAO PAULO,INST QUIM,SAO PAULO,SP,BRAZIL
关键词
D O I
10.1016/S0003-2670(00)80389-X
中图分类号
O65 [分析化学];
学科分类号
070302 ; 081704 ;
摘要
引用
收藏
页码:85 / 100
页数:16
相关论文
共 16 条
[1]   MULTIDIMENSIONAL SPECTROSCOPY [J].
BREMSER, W ;
FACHINGER, W .
MAGNETIC RESONANCE IN CHEMISTRY, 1985, 23 (12) :1056-1071
[2]  
Bremser W, 1977, ANAL CHIM ACTA, V103, P355
[3]   C-13 NUCLEAR MAGNETIC-RESONANCE SPECTRAL INTERPRETATION BY A COMPUTERIZED SUBSTITUENT CHEMICAL-SHIFT METHOD [J].
CHENG, HN ;
ELLINGSEN, SJ .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1983, 23 (04) :197-203
[4]   APPLICATIONS OF ARTIFICIAL-INTELLIGENCE FOR CHEMICAL INFERENCE .39. STRUCTURE EVALUATION USING PREDICTED C-13 SPECTRA [J].
CRANDELL, CW ;
GRAY, NAB ;
SMITH, DH .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1982, 22 (01) :48-57
[5]   COMPUTER-AIDED ELUCIDATION OF STRUCTURES BY C-13 NUCLEAR MAGNETIC-RESONANCE - THE DARC-EPIOS METHOD - CHARACTERIZATION OF ORDERED SUBSTRUCTURES BY CORRELATING THE CHEMICAL-SHIFTS OF THEIR BONDED CARBON-ATOMS [J].
DUBOIS, JE ;
CARABEDIAN, M ;
DAGANE, I .
ANALYTICA CHIMICA ACTA, 1984, 158 (02) :217-233
[6]   APPLICATIONS OF ARTIFICIAL-INTELLIGENCE FOR CHEMICAL INFERENCE .35. STEREOCHEMICAL SUBSTRUCTURE CODES FOR C-13 SPECTRAL-ANALYSIS [J].
GRAY, NAB ;
NOURSE, JG ;
CRANDELL, CW ;
SMITH, DH ;
DJERASSI, C .
ORGANIC MAGNETIC RESONANCE, 1981, 15 (04) :375-389
[7]   COMPUTER-ASSISTED ANALYSIS OF C-13 NMR SPECTRAL DATA [J].
GRAY, NAB .
PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY, 1982, 15 :201-248
[8]   A DIRECT METHOD FOR OBTAINING CARTESIAN COORDINATES OF ATOMS IN MOLECULES [J].
KORNILOV, MY ;
TOLSTUKHA, TA ;
KADZIAUSKAS, P ;
BUTKUS, E .
COMPUTERS & CHEMISTRY, 1982, 6 (04) :193-195
[9]   Internal diamagnetic fields [J].
Lamb, WE .
PHYSICAL REVIEW, 1941, 60 (11) :817-819
[10]  
MASUN J, 1971, J CHEM SOC A, V1, P1038