摘要: Conventional approaches to the structure elucidation of organic compounds are based on use spectroscopic data from different sources. The spectroscopist's task is interpret spectra an...
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sci-hub.se 参考文章(13)
Bradley D. Christie, Morton E. Munk, Structure generation by reduction: a new strategy for computer-assisted structure elucidation Journal of Chemical Information and Computer Sciences. ,vol. 28, pp. 87- 93 ,(1988) , 10.1021/CI00058A009
Bradley D. Christie, Morton E. Munk, The role of two-dimensional nuclear magnetic resonance spectroscopy in computer-enhanced structure elucidation Journal of the American Chemical Society. ,vol. 113, pp. 3750- 3757 ,(1991) , 10.1021/JA00010A018
Renate Bürgin Schaller, Ernö Pretsch, A computer program for the automatic estimation of 1H NMR chemical shifts Analytica Chimica Acta. ,vol. 290, pp. 295- 302 ,(1994) , 10.1016/0003-2670(94)80116-9
Hermann Kalchhauser, Wolfgang Robien, CSEARCH: a computer program for identification of organic compounds and fully automated assignment of carbon-13 nuclear magnetic resonance spectra Journal of Chemical Information and Computer Sciences. ,vol. 25, pp. 103- 108 ,(1985) , 10.1021/CI00046A010
W. Bremser, Hose — a novel substructure code Analytica Chimica Acta. ,vol. 103, pp. 355- 365 ,(1978) , 10.1016/S0003-2670(01)83100-7
J. D. Rayner, A concise connection table based on systematic nomenclatural terms Journal of Chemical Information and Computer Sciences. ,vol. 25, pp. 108- 111 ,(1985) , 10.1021/CI00046A011
Milan Hájek, LuděK Vodička, Petr Trška, Vladimír Sklenář, Carbon-13 NMR spectra of adamantane carboxylic acids and diamantane mono- and di-carboxylic acids and esters Magnetic Resonance in Chemistry. ,vol. 23, pp. 57- 59 ,(1985) , 10.1002/MRC.1260230116
Ch. Affolter, J.T. Clerc, Prediction of infrared spectra from chemical structures of organic compounds using neural networks Chemometrics and Intelligent Laboratory Systems. ,vol. 21, pp. 151- 157 ,(1993) , 10.1016/0169-7439(93)89005-U
Martin Will, Winfried Fachinger, Joachim R. Richert, Fully Automated Structure ElucidationA Spectroscopist's Dream Comes True† Journal of Chemical Information and Computer Sciences. ,vol. 36, pp. 221- 227 ,(1996) , 10.1021/CI950092P
Kimito Funatsu, Nobuyoshi Miyabayashi, Shinichi Sasaki, Further development of structure generation in the automated structure elucidation system CHEMICS Journal of Chemical Information and Computer Sciences. ,vol. 28, pp. 18- 28 ,(1988) , 10.1021/CI00057A003