A General ¹³C NMR Spectrum Predictor Using Data Mining Techniques

References

• Novic , M. , Nicolovska-Coleska , Z. and Solmajer , T. 1997 . Quantitative structure-activity relationship of flavonoid p56lck protein tyrosine kinase inhibitors. A neural network approach . J. Chem. Inf. Comp. Sci. , 37 : 990 – 998 .
   Google Scholar
• McCulloch , W. S. and Pitts , W. 1943 . A logical calculus of the ideas immanent in neural nets . Bull. Math. Biophys. , 5 : 115 – 137 .
   Google Scholar
• Zupan , J. and Gasteiger , J. 1993 . Neural networks for chemists , 305 New York : VCH .
   Google Scholar
• Kvasnicka , V. 1991 . An application of neural networks in chemistry. Prediction of 13C NMR chemical shifts . J. Math. Chem. , 6 : 63 – 76 .
   Google Scholar
• Doucet , J.-P. , Panaye , A. , Feuilleaubois , E. and Ladd , P. 1993 . Neural networks and 13C NMR shift prediction . J. Chem. Inf. Comp. Sci. , 33 : 320 – 324 .
   Google Scholar
• Ivanciuc , O. , Rabine , J.-P. , Cabrol-Bass , D. , Panaye , A. and Doucet , J.-P. 1997 . 13C NMR Chemical shift prediction of the sp3 carbon in the α position relative to the double bond in acyclic alkenes . J. Chem. Inf. Comp. Sci. , 37 : 587 – 598 .
   Google Scholar
• Fürst , A. and Pretsch , E. 1990 . A Computer program for the prediction of 13C-NMR chemical shifts of organic compounds . Anal. Chim. Acta. , 229 : 17 – 25 .
   Google Scholar
• Ankers , L. and Jurs , P. 1992 . Prediction of carbon-13 nuclear magnetic resonance chemical shifts by artificial neural networks . Anal. Chem. , 64 : 1157 – 1164 .
   Google Scholar
• Munk , M. , Madison , M. and Robb , E. 1996 . The neural network as a tool for multispectral interpretation . J. Chem. Inf. Comp. Sci. , 36 : 231 – 238 .
   PubMedGoogle Scholar
• The Saxon software suite, PMSI, Paris, France, [email protected]
   Google Scholar
• Ivanciuc , O. 1999 . The neural network Molnet: Prediction of alkane enthalpies . Anal. Chim. Acta. , 384 : 271 – 284 .
   Web of Science ®Google Scholar
• Balaban , A. , Basak , S. , Colburn , T. and Grunwald , G. 1994 . Correlation between structure and normal boiling points of haloalkanes C1 – C4 using neural networks . J. Chem. Inf. Comp. Sci. , 34 : 1118 – 1121 .
   Google Scholar
• Shuhui , L. , Ruisheng , Z. , Mancang , L. and Zhide , H. 1997 . Neural network-topological indices approach to the prediction of the properties of alkene . J. Chem. Inf. Comp. Sci. , 37 : 1146 – 1151 .
   Google Scholar
• Ivanciuc , O. , Rabine , J.-P. , Cabrol-Bass , D. , Panaye , A. and Doucet , J.-P. 1996 . 13C NMR chemical shift prediction of sp2 carbon atoms in acyclic alkenes using neural networks . J. Chem. Inf. Comp. Sci. , 36 : 644 – 653 .
   Google Scholar
• Panaye , A. , Doucet , J.-P. , Fan , B. , Feuilleaubois , E. , Rahali , El. and Azzouzi , S. 1994 . Artificial neural network simulation of 13C NMR shifts for methyl substituted cyclohexanes . Chem. Int. Lab. Syst. , 24 : 129 – 135 .
   Google Scholar
• Laidboeur , T. , Cabrol-Bass , D. and Ivanciuc , O. 1997 . Determination of topo-geometrical equivalence classes of atoms . J. Chem. Inf. Comp. Sci. , 37 : 87 – 91 .
   Google Scholar
• Rumelhart , D. E. and McClelland , J. 1986 . Parallel Distributed Processing , Vol. 2 , 544 – 610 . MIT Press (accompanying software) .
   Google Scholar
• Lindeman , L. and Adams , J. 1971 . Carbon-13 NMR Spectrometry. Chemical shifts for the paraffins through C9 . Anal. Chim. , 43 : 1245 – 1252 .
   Web of Science ®Google Scholar
• Kalinowski , H.-O. , Berger , S. and Braun , S. 1988 . Carbon-13 NMR Spectroscopy , 530 English translation, Wiley .
   Google Scholar
• Breitmaier , E. and Völter , W. 1987 . Carbon-13 NMR Spectroscopy , 3rd Ed. 605 VCH Weinheim, FRG. .
   Google Scholar
• Rosenberg , D. and Drenth , W. 1971 . Interactions in acetylenes — An NMR approach . Tetrahedron , 27 : 3893 – 3907 .
   Google Scholar
• Radeglia , R. , Storek , W. , Engelhardt , G. and Ritschl , F. 1973 . Struktur-Reaktivitätuntersuchungen mit heterosubstituierten Nitrilen — VII . Org. Magn. Res. , 5 : 419 – 422 .
   Google Scholar
• Posner , T. and Hall , D. 1976 . 1H and 13C NMR spectra of benzylidenemalononitriles: A method for the determination of σ+ substituent constants . J. Chem. Soc., Perkin Trans. , 2 : 729 – 732 .
   Google Scholar
• Dubois , J.-E and Doucet , J.-P. 1978 . RMN 13C d'alcynes aliphatiques. Analyse topologique par la méthode DARC-PELCO . Org. Magn. Res. , 11 : 87 – 90 .
   Google Scholar
• Hearn , M. T. W. and Turner , J. L. 1976 . Polyacetylenes . J. Chem. Soc., Perkin Trans. , 2 : 1027 – 1033 .
   Google Scholar
• Charrier , C. , Dorman , D. and Roberts , J. 1973 . Nuclear magnetic resonance spectroscopy. The carbon-13 spectra of some cyclic alkynes, allenes and alkenes . J. Org. Chem. , 38 ( 15 ) : 2644 – 2650 .
   Google Scholar
• Zeisberg , R. and Bohlmann , F. 1974 . 13C-NMR-Spektren von Polyinen . Chem. Ber. , 107 : 3800 – 3807 .
   Google Scholar
• Byford , G. 1995 . Your scientific paper — or be kind to the Editor. . IEEE Region 8 News , Aug. : 2 – 3 .
   Google Scholar
• Carhart , R. 1978 . Erroneous claims concerning the perception of topological symmetry . J. Chem. Inf. Comput. Sci. , 18 : 108 – 110 .
   Google Scholar
• Lucic , B. and Trinajstic , N. 1999 . Multivariate regression outperforms several robust architectures of neural networks in QSAR modelling . J. Chem. Inf. Comp. Sci. , 39 : 121 – 132 .
   Google Scholar
• So , S. and Karplus , M. 1996 . Evolutionary optimization in quantitative structure-activity relationship: An application of genetic neural networks . J. Med. Chem. , 39 : 1521 – 1530 .
   PubMed Web of Science ®Google Scholar
• Leardi , R. , Boggia , R. and Terrile , M. 1992 . Genetic algorithms as a strategy for feature selection . J. Chemom. , 6 : 267 – 281 .
   Web of Science ®Google Scholar
• Duprat , A. , Huynh , T. and Dreyfus , D. 1998 . Toward a principled methodology for neural networks design and performance evaluation in QSAR. Application to the prediction of logp . J. Chem. Inf. Comp. Sci. , 38 : 586 – 594 .
   PubMedGoogle Scholar
• Cundari , T. and Moody , E. 1997 . A comparison of neural networks versus quantum mechanics for inorganic systems . J. Chem. Inf. Comp. Sci. , 37 : 871 – 875 .
   Google Scholar
• Vracko , M. 1997 . A Study of structure-carcinogenic potency relationship with artificial neural networks. The using (sic) of descriptors related to geometrical and electronic structures . J. Chem. Inf. Comp. Sci. , 37 : 1037 – 1043 .
   Google Scholar
• Wiberg , K. and Walker , F. 1982 . [1.1.1] Propellane . J. Am. Chem. Soc. , 104 : 5239 – 5240 .
   Web of Science ®Google Scholar
• Thomas , St. , Brühl , I. , Heilmann , D. and Kleinpeter , E. 1997 . 13C NMR chemical shift calculations for some substituted pyridines: A comparative consideration . J. Chem. Inf. Comp. Sci. , 37 : 726 – 730 .
   Google Scholar
• Le Bret , C. 1996 . Rebuilding connectivity matrices from two-atom fragments using the genetic algorithm . J. Chem. Inf. Comp. Sci. , 36 : 678 – 683 .
   Google Scholar
• Rycroft , D. , Robins , D. and Sadler , I. 1991 . Assignment of the spectra of the quinolizidine alkaloid anagyrine and determination of its conformation . Magn. Res. Chem. , 29 : 936 – 940 .
   Web of Science ®Google Scholar