Document Type : Original Article
Authors
1 Director of Ilam Petrochemical Company
2 Department of Chemistry, Payame Noor University, P.O. BOX 19395-4697, Tehran, Iran
Abstract
A quantitative structure–retention relationship (QSRR), was developed by using the genetic algorithm-partial least square (GA-PLS), Kernel partial least square (GA-KPLS) and Levenberg-Marquardt artificial neural network (L-M ANN) approach for the prediction of the retention time (RT) of the doping agents in urine. The values of the retention time were obtained by using ultra-high-pressure liquid chromatography–quadrupole time-of-flight mass spectrometry (UHPLC-QTOF-MS). A suitable set of the molecular descriptors was calculated and the important descriptors were selected by the aid of the GA-PLS and GA-KPLS. By comparing the results, GA-KPLS descriptors are selected for L-M ANN. Finally a model with a low prediction error and a good correlation coefficient was obtained by L-M ANN. This model was used to predict the RT values of some of doping agents which were not used in the modeling procedure. This is the first research on the QSRR of doping agents against the RT using the GA-PLS, GA-KPLS and L-M ANN model.
Graphical Abstract
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Keywords
[1] Parssinen M., Seppala T. Sports Med., 2002, 32:83
[2] Gruber A.J., Pope H.G. Psychother Psychosom., 2000, 69:19
[3] Scarth J.P., Clarke A.D., Teale Ph., Pearce C.M. Steroids, 2010, 75:643
[4] World Anti-Doping Agency (WADA), The World Anti-Doping Code, The 2008 Prohibited List, Montreal, 2009, www.wada-ama.org (accessed May 2009).
[5] World Anti-doping Agency (WADA), The World Anti-Doping Code. Minimal Required Performance Limits, Technical Document TD2004MRPL, Montreal, 2004, www.wada-ama.org (accessed May 2009).
[6] Van Eenoo P., Delbeke F.T. Chromatographia., 2004, 59:39
[7] World Anti-Doping Agency (WADA), International Standard for Laboratories V5.0, Montreal, 2008, www.wada-ama.org (accessed May 2009).
[8] Rivier L. Anal. Chim. Acta., 2003, 492:69
[9] Hadef Y., Kaloustian J., Portugal H., Nicolay A. J. Chromatogr. A., 2008, 1190:278
[10] Schappler J., Guillarme D., Rudaz S., Veuthey J.L. Electrophoresis., 2008, 29:11
[11] Caslavska J., Thormann W. J. Chromatogr. B. 2002, 770:207
[12] Mateus-Avois L., Mangin P., Saugy M. J. Chromatogr. B., 2003, 791:203
[13] Giancotti V., Medana C., Aigotti R., Pazzi M., Baiocchi C. J. Pharm. Biomed. Anal., 2008, 48:462
[14] Deventer K., Pozo O.J., Van Eenoo P., Delbeke F.T. J. Chromatogr. B., 2009, 877:369
[15] Gika H.G., Macpherson E., Theodoridis G.A., Wilson. J. Chromatogr. B., 2008, 871:299
[16] Touber M.E., van Engelen M.C., Georgakopoulos C., van Rhijn J.A., Nielen M.W.F. Anal. Chim. Acta., 2007, 586:137
[17] Williamson L.N., Bartlett M.G. Biomed. Chromatogr., 2007, 21:567
[18] Gupta V.K., Khani H., Ahmadi-Roudi B., Mirakhorli Sh., Fereyduni E., Agarwal S.
Talanta, 2011, 83:1014
[19] Matteis C.I.D., Simpson D.A., Doughty S.W., Euerby M.R., Shaw P.N., Barrett D.A. J. Chromatogr. A., 2010, 1217:6987
[20] Liu T., Nicholls I.A., Öberg T. Anal. Chim. Acta., 2011, 702:37
[21] Riahi S., Pourbasheer E., Ganjali M.R., Norouzi P. J. Hazard. Mater., 2009, 166:853
[22] Bodzioch K., Durand A., Kaliszan R., Bączek T., Vander Heyden Y. Talanta, 2010, 81:1711
[23] Leardi R. Comper. Chemom., 2009, 120:631
[24] Ferrand M., Huquet B., Barbey S., Barillet F., Faucon F., Larroque H., Leray O., Trommenschlager J.M., Brochard M. Chemom. Intell. Lab. Syst., 2011, 106:183
[25] Badoud F., Grata E., Perrenoud L., Avois L., Saugy M., Rudaz S., Veuthey J.L. J. Chromatogr. A. 2009, 1216:4423
[26] Devos O., Duponchel L. Chemom. Intell. Lab. Syst., 2011, 107:50
[27] Hemmateenejad B., Shamsipur M., Zare-Shahabadi V., Akhond M. Anal. Chim. Acta., 2011, 704:57
[28] Pourbasheer E., Riahi S., Ganjali M.R., Norouzi P. Eur. J. Med. Chem., 2009, 44:5023
[29] Singh K.P., Ojha P., Malik A., Jain G. Chemom. Intell. Lab. Syst., 2009, 99:150
[30] Jančić-Stojanović B., Ivanović D., Malenović A., Medenica M. Talanta, 2009, 78:107
[31] Jalali-Heravi M., Asadollahi-Baboli M., Shahbazikhah P. Eur. J. Med. Chem., 2008, 43:548
[32] Xuefeng Y. Chemom. Intell. Lab. Syst., 2010, 103:152
[33] Singh K.P., Basant N., Malik A., Jain G. Anal. Chim. Acta, 2010, 658:1
[34] Kim K., Lee J.M., Lee I.B. Chemom. Intell. Lab. Syst., 2005, 79:22
[35] D’Archivio A.A., Maggi M.A., Mazzeo P., Ruggieri F. Anal. Chim. Acta, 2008, 628:162
[36] Jančić B., Medenica M., Ivanović D., Janković S., Malenović A. J. Chromatogr. A, 2008, 1189:366
[37] Todeschini R., Consonni V. Handbook of Molecular Descriptors, Wiley/VCH, Weinheim, 2000.
[38] Deeb O. Chemom. Intell. Lab. Syst., 2010, 104:181
[39] Kishore D.P., Balakumar C., A.R. Rao, Roy P.P., Roy K. Bioorg. Med. Chem. Lett., 2011, 21:818
[40] Arab Chamjangali M., Beglari M., Bagherian G. J. Mol. Graphics Modell, 2007, 26:360
[41] Hemmateenejad B., Javadnia K., Elyasi M. Anal. Chim. Acta, 2007, 592:72
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