Artificial neural network-based quantitative structural property relationship for predicting boiling points of refrigerants

QSAR and Combinatorial Science

Volumn 28, Issue 11-12, 2009, Pages 1245-1254

  Ghasemi, Jahanbakhsh ^a   Saaidpour, Saadi ^b  

^a K N TOOSI UNIVERSITY OF TECHNOLOGY   (Iran)

^b RAZI UNIVERSITY   (Iran)

Author keywords

ANN; Boiling point; Molecular descriptors; Prediction; QSPR

Indexed keywords

CHEMICAL COMPOUND; HALOGEN; ORGANIC COMPOUND; OXYGEN; REFRIGERANT; SULFUR; UNCLASSIFIED DRUG;

ARTICLE; ARTIFICIAL NEURAL NETWORK; BOILING POINT; CHEMICAL STRUCTURE; COMPUTER PROGRAM; GENETIC ALGORITHM; HIGH TEMPERATURE; HYDROGEN BOND; MOLECULAR MODEL; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION;

EID: 76049129628     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200810101     Document Type: Article

References (43)

1. C. C. Rechsteiner, Handbook of Chemical Property Estimation Methods, McGraw-Hill, New York 1982.
2. T. Ivanciuc, O. Ivanciuc, Internet Electron. J. Mol. Des. 2002, 1, 94-107.
3. R. C. Reid, J. M. Prausnitz, B. E. Poling, The Properties of Gases and Liquids, 4th ed., McGraw-Hill, New York 1987.
4. A. L. Horvath, Molecular Design: Chemical Structure Generation from the Properties of Pure Organic Compounds, Elsevier, Amsterdam 1992.
5. D. Cherqaoui, D. Villemin, J. Chem. Soc. Faraday Trans. 1994, 90, 97-102.
6. A. A. Gakh, E. G. Gakh, B. G. Sumpter, D.W. Noid, J. Chem. Inf. Comput. Sci. 1994, 34, 832-839.
7. S. Liu, R. Zhang, M. Liu, Z. Hu, J. Chem. Inf. Comput. Sci. 1997, 37, 1146-1151.
8. J. Homer, S. C. Generalis, J. H. Robson, Phys. Chem. Chem. Phys. 1999, 1, 4075-4081.
9. G. Espinosa, D. Yaffe, Y. Cohen, A. Arenas, F. Giralt, J. Chem. Inf. Comput. Sci. 2000, 40, 859-879. [10] M. D. Wessel, P. C. Jurs, J. Chem. Inf. Comput. Sci. 1995, 35, 68-76.
10. A. P. Bunz, B. Braun, R. Janowsky, Ind. Eng. Chem. Res. 1998, 37, 3043-3051.
11. A. P. Bunz, B. Braun, R. Janowsky, Fluid Phase Equil. 1999, 158-160, 367-374.
12. L. M. Egolf, M. D. Wessel, P. C. Jurs, J. Chem. Inf. Comput. Sci. 1994, 34, 947-956.
13. E. S. Goll, P. C. Jurs, J. Chem. Inf. Comput. Sci. 1999, 39, 974-983.
14. L. H. Hall, C. T. Story, J. Chem. Inf. Comput. Sci. 1996, 36, 1004-1014.
15. J. Tettech, T. Suzuki, E. Metcalfe, S. Howells, J. Chem. Inf. Comput. Sci. 1999, 39, 491-507.
16. G. Espinosa, D. Yaffe, A. Arenas, Y. Cohen, F. Giralt, Ind. Eng. Chem. Res. 2001, 40, 2757-2766.
17. A. J. Chalk, B. Beck, T. Clark, J. Chem. Inf. Comput. Sci. 2001, 41, 457-462.
18. J. Ghasemi, S. Saaidpour, S. D. Brown, J. Mol. Struct. (Theochem) 2007, 805, 27-32.
19. J. Ghasemi, S. Saaidpour, Chem. Pharm. Bull. 2007, 55, 669-674.
20. J. Ghasemi, S. Saaidpour, Anal. Chim. Acta, 2007, 604, 99-106.
21. J. Ghasemi, S. Saaidpour, J. Incl. Phenom. Macrocycl. Chem., 2008, 60, 339-351.
22. J. Ghasemi, S. Saaidpour, J. Chromat. Sci., 2009, 47, 156.
23. J. Ghasemi, A. Abdolmaleki, S. Asadpour, F. Shiri, QSAR Combinat. Sci., 2008, 27, 338-346.
24. J. Ghasemi, S. Shahmirani, E. V. Farahani, Ann. Chim. 2006, 6, 327-337.
25. J. Ghasemi, Sh. Ahmadi, Ann. Chim. 2007, 97, 69-83.
26. J. Ghasemi, S. Asadpour, A. Abdolmaleki, Anal. Chim. Acta 2007, 588, 200-206.
27. David R. Lide, ed., CRC Handbook of Chemistry and Physics, CRC Press, Boca Raton, FL 2005.
28. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, J. J. P. Stewart, J. Am. Chem. Soc. 1985, 107, 3902-3909.
29. W. J. Dunn, D. Rogers, Genetic Partial Least Squares in QSAR, Genetic Algorithms in Molecular Modeling (Ed: J.Devillers), Academic Press, New York 1996, pp. 109-129.
30. R. Kewley, M. J. Embrechts, C. M. Breneman, Neural Network Analysis for Data Strip Mining Problems, Intelligent Engineering Systems through Artificial Neural Networks, Vol. 8 (Ed: C. Dagli), ASME Press, Nahsville, Missouri 1998, pp. 391-196.
31. J. H. Holland, Adoption in Natural and Artificial System, The University of Michigan Press, Ann Arbor, MI 1975.
32. W. Siedlecki, J. A. Skalnsky, Pattern Recogn. Lett. 1989, 10, 335-347.
33. S. Haykin, Neural Networks: A Comprehensive Foundation, Prentice-Hall, Upper Saddle River, NJ 1999.
34. J. Zupan, J. Gasteiger, Neural Networks for Chemistry, VCH, Weinheim 1993.
35. D. E. Rumelhart, G. E. Hinton, R. J. Williams, Nature 1986, 323, 533-536.
36. M. Stone, J. Roy. Stat. Soc. B 1974, 36, 111-147.
37. S. Geman, E. Bienenstock, R. Doursat, Neural Comput. 1992, 4, 1-58.
38. W. Finnoff, F. Hergert, H. G. Zimmermann, Neural Netw. 1993, 6, 771-783.
39. K. J. Lang, A. H. Waibel, G. E. Hinton, Neural Netw. 1990, 3, 23-43.
40. N. Morgan, H. Bourlard, Advances in Neural Information Processing Systems (Eds: D. S. Touretzky, S. Mateo), Morgan Kaufman, California 1989.
41. L. H. Hall, L. B. Kier, in Reviews of Computational Chemistry, (Eds: K. Lipkowitz, D. Boyd), VCH, Weinheim, Germany 1991, 367-422.
42. M. J. Randic, J. Am. Chem. Soc. 1975, 97, 6609-6615.
43. L. B. Kier, In: Computational Chemical Graph Theory (Ed: D. H. Rouvray), Nova Science Publishers, NewYork 1990, pp. 151-174.