Quantitative structure-retention relationships of pesticides in reversed-phase high-performance liquid chromatography based on WHIM and GETAWAY molecular descriptors

Analytica Chimica Acta

Volumn 628, Issue 2, 2008, Pages 162-172

  D'Archivio, Angelo Antonio ^a   Maggi, Maria Anna ^a   Mazzeo, Pietro ^a   Ruggieri, Fabrizio ^a  

^a UNIVERSITY OF L'AQUILA   (Italy)

Author keywords

Artificial neural network; GETAWAY descriptors; Pesticides; Retention models; Reversed phase high performance liquid chromatography; WHIM descriptors

Indexed keywords

ACETONITRILE; ACIDS; BODY FLUIDS; CHROMATOGRAPHIC ANALYSIS; CHROMATOGRAPHY; HERBICIDES; HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; HIGH PRESSURE LIQUID CHROMATOGRAPHY; PESTICIDES; PHOTORESISTS; QUANTUM CHEMISTRY; SPRAYING; SULFUR COMPOUNDS;

ARTIFICIAL NEURAL NETWORK; GETAWAY DESCRIPTORS; RETENTION MODELS; REVERSED-PHASE HIGH-PERFORMANCE LIQUID CHROMATOGRAPHY; WHIM DESCRIPTORS;

LIQUID CHROMATOGRAPHY;

PESTICIDE;

ANALYTIC METHOD; ARTICLE; ARTIFICIAL NEURAL NETWORK; LIQUID CHROMATOGRAPHY; MODEL; PESTICIDE SPRAYING; PRIORITY JOURNAL; QUANTUM CHEMISTRY; REVERSED PHASE HIGH PERFORMANCE LIQUID CHROMATOGRAPHY;

EID: 53149129380     PISSN: 00032670     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.aca.2008.09.018     Document Type: Article

References (48)

1. Kaliszan R. Chem. Rev. 107 (2007) 3212
2. Héberger K. J. Chromatogr. A 1158 (2007) 273
3. Sadek P.C., Carr P.W., Doherty R.M., Kamlet M.J., Taft R.W., and Abraham M.H. Anal. Chem. 57 (1985) 2971
4. Carr P.W., Doherty R.M., Kamlet M.J., Taft R.W., Melander W., and Horwáth C. Anal. Chem. 58 (1986) 2674
5. Snyder L.R., Carr P.W., and Rutan S.C. J. Chromatogr. A 656 (1993) 537
6. Vitha M., and Carr P.W. J. Chromatogr. A 1126 (2006) 143
7. Todeschini R., and Consonni V. Handbook of Molecular Descriptors (2000), Wiley-VCH Verlag, Weinheim, Germany
8. Katritzky A.R., Lobanov V.S., and Karelson M. Chem. Soc. Rev. 24 (1995) 279
9. Karelson M., Lobanov V.S., and Katritzky A.R. Chem. Rev. 96 (1996) 1027
10. Put R., and Vander Heyden Y. Anal. Chim. Acta 602 (2007) 164
11. Zhang R., Yan A., Liu M., Liu H., and Hu Z. Chemometr. Intell. Lab. Syst. 45 (1999) 113
12. Madden J.E., Avdalovic N., Haddad P.R., and Havel J. J. Chromatogr. A 910 (2001) 173
13. Sutter J.M., Peterson T.A., and Jurs P.C. Anal. Chim. Acta 342 (1997) 113
14. Booth T.D., Azzaoui K., and Wainer I.W. Anal. Chem. 69 (1997) 3879
15. Fatemi M.H., Abraham M.H., and Poole C.F. J. Chromatogr. A 1190 (2008) 241
16. Siouffi A.M., and Phan-Tan-Luu R. J. Chromatogr. A 892 (2000) 75
17. Wang A., Tan L.C., and Carr P.W. J. Chromatogr. A 848 (1999) 21
18. Wang A., and Carr P.W. J. Chromatogr. A 965 (2002) 3
19. Rosés M., Bolliet D., and Poole C.F. J. Chromatogr. A 829 (1998) 29
20. Espinosa S., Bosch E., and Rosés M. J. Chromatogr. A 945 (2002) 83
21. M.H. Abraham, University College London DataBase, London, UK, 2000.
22. Ruggieri F., D'Archivio A.A., Carlucci G., and Mazzeo P. J. Chromatogr. A 1076 (2005) 163
23. Carlucci G., D'Archivio A.A., Maggi M.A., Mazzeo P., and Ruggieri F. Anal. Chim. Acta 601 (2007) 68
24. D'Archivio A.A., Ruggieri F., Mazzeo P., and Tettamanti E. Anal. Chim. Acta 593 (2007) 140
25. Aschi M., D'Archivio A.A., Maggi M.A., Mazzeo P., and Ruggieri F. Anal. Chim. Acta 582 (2007) 235
26. Aschi M., D'Archivio A.A., Mazzeo P., Pierabella M., and Ruggieri F. Anal. Chim. Acta 616 (2008) 123
27. Tham S.Y., and Agatonovic-Kustrin S. J. Pharm. Biomed. Anal. 28 (2002) 581
28. Quiming N.S., Denola N.L., Samsuri S.R.B., Saito Y., and Jinno K. J. Sep. Sci. 31 (2008) 1537
29. Todeschini R., Lasagni M., and Marengo E. J. Chemometr. 8 (1994) 263
30. Todeschini R., Gramatica P., Provenzani R., and Marengo E. Chemometr. Intell. Lab. Syst. 27 (1995) 221
31. Consonni V., Todeschini R., and Pavan M. J. Chem. Inf. Comput. Sci. 42 (2002) 682
32. Consonni V., Todeschini R., Pavan M., and Gramatica P. J. Chem. Inf. Comput. Sci. 42 (2002) 693
33. Gramatica P., Navas N., and Todeschini R. Chemometr. Intell. Lab. Syst. 40 (1998) 53
34. Xu J., Chen B., Xu W., Zhao S., Yi C., and Cui W. Chemometr. Intell. Lab. Syst. 87 (2007) 275
35. Daren Z. Comput. Chem. 25 (2001) 197
36. González M.P., Terán C., Teijeira M., and Besada P. Bioorg. Med. Chem. Lett. 15 (2005) 2641
37. González M.P., Terán C., Teijeira M., and González-Moa M.J. Eur. J. Med. Chem. 40 (2005) 1080
38. Farkas O., Héberger K., and Zenkevich I.G. Chemometr. Intell. Lab. Syst. 72 (2004) 173
39. Garkani-Nejad Z., Karlovits M., Demuth W., Stimpfl T., Vycudilik W., Jalali-Heravi M., and Varmuza K. J. Chromatogr. A 1028 (2004) 287
40. Talete srl, DRAGON for Windows (Software for Molecular Descriptor Calculations), Version 5.4, 2006, http://www.talete.mi.it/.
41. Mohamadi F., Richards N.G., Guida W.C., Liskamp R., Caufield C., Chang G., Hendrickson T., and Still W.C. J. Comput. Chem. 11 (1990) 440
42. In: Leardi R. (Ed). Nature-Inspired Methods in Chemometrics: Genetic Algorithms and Artificial Neural Networks (Data Handling in Science and Technology) vol. 23 (2003), Elsevier, Amsterdam
43. Wehrens R., and Buydens L.M.C. Trends Anal. Chem. 17 (1998) 193
44. M. Forina, S. Lanteri, C. Armanino, C. Casolino, M. Casale. V. Parvus 2007. Dip. Chimica e Tecnologie Farmaceutiche ed Alimentari, University of Genova. http://www.parvus.unige.it.
45. Zupan J., and Gasteiger J. Neural Networks in Chemistry and Drug Design (1999), Wiley-VCH Verlag, Weinheim, Germany
46. Fausett L. Fundamentals of Neural Networks (1994), Prentice Hall, New York
47. © 1996-2001 JavaNNS Group, Wilhelm-Schickard-Institute for Computer Science (WSI), University of Tübingen, Germany.
48. Kennard R.W., and Stone L.A. Technometrics 11 (1969) 137