Quantitative structure - Property relationships for the estimation of boiling point and flash point using a radial basis function neural network

Journal of Chemical Information and Computer Sciences

Volumn 39, Issue 3, 1999, Pages 491-507

  Tetteh, John ^a   Suzuki, Takahiro ^b   Metcalfe, Ed ^a   Howells, Sian ^a  

^a UNIVERSITY OF GREENWICH   (United Kingdom)

^b Tokyo Institute of Technology ^*  (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002678008     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci980026y     Document Type: Article

References (31)

1. Gasteiger, J.; Zupan, J. Neural Networks for Chemists: An Introduction; VCH: Weinheim, 1993.
2. National Fire Protection Agency. Fire Protection Guide on Hazardous Materials, 10th ed.; NFPA: Quincy, MA, 1991.
3. Patil, G. S. Estimation of Flash Point. Fire Materials. 1988, 12, 127-131.
4. Satyanarayana, K.; Kakati, M. C. Correlation of Flash Points. Fire Materials 1991, 15, 97-100.
5. Metcalfe, E.; Metcalfe, A. E. M. On the Correlation of Flash Points. Fire Materials 1992, 16, 153-154.
6. Lyman, W. J.; Reehl, W. F.; Rosenblatt, D. H. Handbook of Chemical Property Estimation Methods; McGraw-Hill: New York, 1982; Chapter 12.
7. Suzuki, T.; Ohtaguchi, K.; Koide, K. A Method for Estimating Flash Points of Organic Compounds From Molecular Structures. J. Chem. Eng. Jpn. 1991, 24, 258-261.
8. Egolf, L. M.; Jurs, P. C. Prediction of Boiling Points of Organic Heterocyclic Compounds Using Regression and Neural Network Techniques. J. Chem. Inf. Comput. Sci. 1993, 33, 616-625.
9. Egolf, L. M.; Wessel, M. D.; Jurs, C. P. Prediction of Boiling Points and Critical Temperatures of Industrially Important Organic Compounds From Molecular Structure. J. Chem. Inf. Comput. Sci. 1994, 34, 947-956.
10. McClelland, J. L.; Rumelhart, D. E. Explorations In Parallel Distributed Processing. A Handbook of Models, Programs and Exercises; MIT Press: Cambridge, MA, 1988.
11. Fletcher, R. Practical Methods of Optimization; Wiley: New York, 1980; Vol. 1.
12. Hall, L. H.; Story, C. T. Boiling Point and Critical Temperatures of a Heterogeneous Data Set: QSAR with Atom Type Electrotopological State Indices Using Artificial Neural Networks. J. Chem. Inf. Comput. Sci. 1996, 36, 1004-1014.
13. Tetteh, J.; Metcalfe, E.; Howells, S. L. Optimisation of Radial Basis and Back-propagation Neural Networks for Modelling Auto-ignition Temperature by Quantitative-Structure Property Relationships. Chemom. Int. Lab. Sys. 1996, 32, 177-191.
14. Tetteh, J. Enhanced Target Factor Analysis and Radial Basis Function Neural Networks for Analytical Spectroscopy and QSAR, University of Greenwich: London, Ph.D. Thesis, August 1997; pp 208-244.
15. Chen, S.; Cowan, C. F.; Grant, P. M. Orthogonal Least Squares Learning Algorithms for Radial Basis Function Networks. IEEE Trans. Neural Networks 1991, 2, 302-309.
16. Geladi, P.; Kowalski, B. R. Partial Least Squares Regression: A Tutorial. Anal. Chim. Acta 1986, 185, 1-17.
17. Haaland, D. M.; Thomas, E. V. Partial Least Squares Methods for Spectral Analysis 1. Relation to Other Quantitative Calibration Methods and Extraction of Qualitative Information. Anal. Chem. 1988, 60, 1193-1202.
18. Powell, M. J. D. Radial Basis Functions for Multivariate Interpolation: A Review, Algorithms for Approximation; Mason, J. C., Cox, M. G., Eds.; Oxford, 1987; pp 143-167.
19. Derks, E. P. P. A.; Sanchez Pastor, M. S.; Buydens, L. M. C. Robustness Analysis of Radial Basis Function and Multilayered Feed-Forward Neural Network Models. Chemom. Int. Lab. Sys. 1995, 28, 49-60.
20. Broomhead, D. S.; Lowe, D.; Multivariate Functional Interpolation and Adaptive Networks. Complex Systems 1988, 2, 321-355.
21. Lowe, D. Adaptive Radial Basis Function Nonlinearities, and the Problem of Generalization. In Proceedings of the first IEEE International Conference on Artificial Neural Networks; London, 1989; pp 171-175.
22. Moody, J.; Darken, C. Fast Learing In Networks of Locally-Tunned Processing Units. Neural Computation 1989, 1, 281-294.
23. Botros, S. M.; Atkenson, C. G. Generalization Properties of Radial Basis Functions. In Advances in neural information processing systems III; Touretzky, D. S, Ed.; Morgan Kaufman: San Mateo, CA, 1991; pp 707-713.
24. Kadirkamanathan, V.; Niranjan, M.; Fallside, F. Sequential Adoptation of Radial Basis Function Neural networks. In Advances in neural information processing systems III; Touretzky, D. S, Ed.; Morgan Kaufman: San Mateo, CA, 1991; pp 721-727.
25. Tetteh, J.; Howells, S.; Metcalfe E.; Suzuki, T. Optimisation of Radial Basis Function Neural Networks Using Biharmonic Spline Interpolation. Chemom. Int. Lab. Sys. 1998, 41, 17-29.
26. Lange's Handbook of Chemistry, 13th ed.; Dean, J. A., Ed.; McGraw-Hill: New York, 1985.
27. Dean, J. A. Handbook of Organic Chemistry; McGraw-Hill: New York, 1987.
28. Weininger, D. SMILES, A Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
29. Sabljie, A.; Horvatic, D. GRAPH III: A Computer Program for Calculating Molecular Connectivity Indices on Micro Computers. J. Chem. Inf. Comput. Sci. 1993, 33, 292-295.
30. Suzuki, T.; Ohtaguchi, K.; Koide, K. Correlation Between Flash Points and Chemical Structures of Organic Compounds, Using Principal Component Analysis. Kagaku Kogaku Ronbunshu 1990, 16, 1224-1233.
31. MATLAB user manual; The Mathworks Inc.: U.S.A., 1995.