Modeling GC-ECD retention times of pentafluorobenzyl derivatives of phenol by using artificial neural networks

Journal of Separation Science

Volumn 31, Issue 21, 2008, Pages 3788-3795

  Asadpour Zeynali, Karim ^a   Jalili Jahani, Naser ^b  

^a UNIVERSITY OF TABRIZ   (Iran)

^b VALI E ASR UNIVERSITY OF RAFSANJAN   (Iran)

Author keywords

ANNs; Phenol PFB derivatives; QSRR; Regression analysis; Retention time

Indexed keywords

ANNS; ARTIFICIAL NEURAL NETWORK MODELS; BACK PROPAGATION ARTIFICIAL NEURAL NETWORK (BPANN); CONFUSION MATRICES; CROSS-VALIDATIONS; DESCRIPTORS; ELECTRON CAPTURE DETECTION; LEAVE-ONE-OUT; MOLECULAR DESCRIPTORS; MULTIPLE LINEAR REGRESSION MODELS; NONLINEAR CHARACTERISTICS; QSRR; RETENTION BEHAVIOR; RETENTION TIME; SEMIPOLAR; STEPWISE MULTIPLE REGRESSION;

LINEAR REGRESSION; MOLECULES; PHENOLS; REGRESSION ANALYSIS; SILICONES; TOPOLOGY;

NEURAL NETWORKS;

EID: 70349192703     PISSN: 16159306     EISSN: 16159314     Source Type: Journal    
DOI: 10.1002/jssc.200800418     Document Type: Article

References (48)

1. Jobling, S., Sheahan, D., Osborne, J. A., Mathiessen, P., Sumpter, J. P., Environ. Toxicol. Chem. 1996, 15, 194-202.
2. Sharpe, R. M., Fisher, J. S., Millar, M. M., Jobling, S., Sumpter, J. P., Environ. Health Perspect. 1995, 103, 1136-1143.
3. Martinez, D., Pocurrull, E., Marce, R. M., Borrull, F., Calull, M., Chromatographia 1996, 43, 619-624.
4. Korba, T., Popl, M., Novotny, M., Fresenius J. Anal. Chem. 1996, 355, 91-93.
5. Pocurrull, E., Marce, R. M., Borrull, F.J. J. Chromatogr. A 1996, 738, 1-9.
6. Bieniek, G.J. J. Chromatogr. B 1996, 682, 167-172.
7. Buchholz, K. D., Pawliszyn J. Anal. Chem. 1994, 66, 160-167.
8. Crespin, M. A., Cardenas, S., Gallego, M., Valcarcel, M., Rapid Commun. Mass Spectrom. 1988, 12, 198-206.
9. Sha, S. Z., Duffield, A. M. J. Chromatogr. 1984, 284, 157-165.
10. Galceran, M.T., Moyano, E., Poza, J. M. J. Chromatogr. A 1995, 710, 139-147.
11. Yasin, M., Baugh, P. J., Hancock, P., Bonwick, G. A., Davies, D. H., Armitage, R., Rapid Commun. Mass Spectrom. 1995, 9, 1411-1417.
12. Bonwick, G. A., Sun, C., Abdul-Latif, P., Baugh, P. J., Smith, C. J., Armitage, R., Davies, D.H. J. Chromatogr. A 1995, 707, 293-302.
13. Haglund, P. T., Alsberg, Å., Bergman, B., Jansson, Chemosphere 1987, 16, 2441-2450.
14. Lindh, C. H. G., Jonsson, B. A., J. Chromatogr. B 1997, 691, 331-339.
15. Bormett, G. A., Bartels, M. J., Markham, D. A., J. Chromatogr. B 1995, 665, 315-325.
16. Katritzky, A. R., Ignatchenko, E. S., Barcock, R. A., Lobanov, V. S., Karelson, M., Anal. Chem. 1994, 66, 1799-1807.
17. Lucic, B., Trinajstic, N., Sild, S., Karelson, M., Katritzky, A. R., J. Chem. Inf. Comput. Sci. 1999, 39, 610-621.
18. Jalali-Heravi, M., Garkani-Nejad, Z., J. Chromatogr. A 2002, 945, 173-184.
19. Jalali-Heravi, M., Parastar, F. J. Chromatogr. A 2000, 903, 145-154.
20. Pompe, M., Razinger, M., Novi, M., Veber, M., Anal. Chim. Acta 1997, 348, 215-221.
21. Sremac, S., Popovic, A., Todorovic, Z., Cokesa, D., Onjia, A., Talanta 2008, 76, 66-71.
22. Yan, A., Hu, Z., Anal. Chim. Acta 2001, 433, 145-154.
23. Cortes, C, Vapnik, V., Machine Learn. 1995, 20, 273-297.
24. Chen, H. F., Anal. Chim. Acta 2008, 609, 24-36.
25. Kermani, B. G., Kozlov, I., Melnyk, P., Zhao, C, Hachmann, J., Barker, D., Lebl, M., Sens. Actuators B 2007, 125, 149-157.
26. Fatemi, M. H., Gharaghani, S., Bioorg. Med. Chem. 2007, 15, 7746-7754.
27. Hyperchem, Molecular Modeling System, Hyper Cube, Inc. and Auto Desk, Inc. 1993, Developed by Hyper Cube, Inc.
28. Todeschini, R., Consonni, V., Mauri, A., Pavan, M., Software Dragon: Calculation of Molecular Descriptors, Department of Environmental Sciences, University of Milano-Bicocca, and Talete, srl., Milan, Italy 2003. .
29. Garkani-Nejad, Z., Karlovits, M., Demuth, W., Stimpfl, T., Vycudilik, W., Jalali-Heravi, M., Varmuza, K. J. Chromatogr. A 2004, 1028, 287-295.
30. Liu, F., Liang, Y., Cao, C, Chemom. Intell. Lab. Syst. 2006, 81, 120-126.
31. Khalafi-Nezhad, A., Soltani Rad, M. N., Mohabatkar, H., Asrari, Z., Hemmateenejad, B., Bioorg. Med. Chem. 2005, 13, 1931-1938.
32. Shen, J., Du, Y., Zhao, Y., Liu, G., Tang, Y., QSAR Comb. Sci. 2008, 27, 704-717.
33. Todeschini, R., Consonni, V., Handbook of Molecular Descriptors, Wiley-VCH, Weinheim 2000.
34. Andrisano, V., Bertucci, C, Cavrini, V., Recanatini, M., Cavalli, A., Varoli, L., Felix, G., Wainer, I. W., J. Chromatogr. A 2000, 876, 75-86.
35. Czek, T. B., Kaliszan, R. J. Chromatogr. A 2002, 962, 41-55.
36. Heberger, K. J. Chromatogr. A 2007, 1158, 273-305.
37. Put, R., Vander Heyden, Y., Anal. Chim. Acta 2007, 602, 164-172.
38. Rena, Y., Liua, H., Yaoa, X., Liu, M., J. Chromatogr. A 2007, 1155, 105-111.
39. Liu, F., Liang, Y., Cao, C., Zhou, N., Talanta 2007, 72, 1307-1315.
40. SPSS/PC, Statistical Package for IBMPC, Quiad software, Ontario 1986.
41. Jalali-Heravi, M., Garkani-Nejad, Z., J. Chromatogr. A 1993, 648, 389-393.
42. Acevedo-Martínez, J., Escalona-Arranz, J. C, Villar-Rojas, A., Téllez-Palmero, F., Pérez-Rosés, R., Gonzalez, L., Carrasco-Velar, R. J. Chromatogr. A 2006, 1102, 238-244.
43. Carlucci, G., D'Archivio, A. A., Maggi, M. A., Mazzeo, P., Ruggieri, F., Anal. Chim. Acta 2007, 601, 68-76.
44. Ruggieri, F., D'Archivio, A. A., Carlucci, G., Mazzeo, P. J. Chromatogr. A 2005, 1076, 163-169.
45. MATLAB for Windows, The Language of Technical Computing, Ver.7.1.0.450 Release 12.1, The MathWorks, Inc. 2001.
46. Jalali-Heravi, M., Fatemi, M. H. J. Chromatogr. A 2001, 915, 177-183.
47. Osten, D.W. J. Chemom. 1998, 2, 39-48.
48. Jalali-Heravi, M., Kyani, A., Eur J. Med. Chem. 2007, 42, 649-659.