Modeling of retention behaviors of most frequent components of essential oils in polar and non-polar stationary phases

Journal of Separation Science

Volumn 34, Issue 13, 2011, Pages 1538-1546

  Jalali Heravi, Mehdi ^a   Ebrahimi Najafabadi, Heshmatollah ^a  

^a SHARIF UNIVERSITY OF TECHNOLOGY   (Iran)

Author keywords

Essential oils; Hydrogen bonding descriptors; Kernel orthogonal projection to latent structure; Monte Carlo cross validation; SPXY

Indexed keywords

CROSS VALIDATION; DESCRIPTORS; GAS CHROMATOGRAPHY RETENTION INDEX; LINEAR MODEL; MODELING OF RETENTION; MONTE CARLO; NON-POLAR; NONLINEAR TECHNIQUES; ORTHOGONAL PROJECTION; PARTIAL LEAST SQUARES; PHENYL GROUP; QUANTITATIVE STRUCTURE-RETENTION RELATIONSHIP; RETENTION INDEX; RIDGE REGRESSION; ROBUST MODELS; SAMPLE SETS; SOLVATION ENTROPY; SPXY; STATIONARY PHASIS; TEST SETS;

GAS CHROMATOGRAPHY; GAS OILS; GLYCOLS; HYDROGEN; HYDROGEN BONDS; MONTE CARLO METHODS; POLYETHYLENE GLYCOLS; REGRESSION ANALYSIS; SILICONES;

ESSENTIAL OILS;

DIMETHYL SILICONE; ESSENTIAL OIL; HYDROGEN; MACROGOL; PHENYL GROUP; SILICONE; UNCLASSIFIED DRUG;

ARTICLE; GAS CHROMATOGRAPHY; HYDROGEN BOND; MOLECULAR MODEL; MONTE CARLO METHOD; PHASE PARTITIONING; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE RETENTION RELATIONSHIP; STATISTICAL MODEL; VALIDATION PROCESS;

ADSORPTION; CHROMATOGRAPHY, GAS; MODELS, CHEMICAL; OILS, VOLATILE; SILICONES;

EID: 79959436298     PISSN: 16159306     EISSN: 16159314     Source Type: Journal    
DOI: 10.1002/jssc.201100042     Document Type: Article

References (48)

1. Rajeswara Rao, B. R., Kaul, P. N., Syamasundar, K. V., Ramesh, S., Ind. Crops Prod. 2005, 21, 121-127.
2. Lis-Balchin, M., Deans, S. G., J. Appl. Bacteriol. 1997, 82, 759-762.
3. Reynolds Martindale, J. E. F., The Extra Pharmacopoeia, Pharmaceutical Society of Great Britain, London 1996.
4. Babushok, V. I., Zenkevich, I. G., Chromatographia 2009, 69, 257-269.
5. Zarghami, N. S., Hein, D. E., Phytochemistry 1971, 10, 2755-2761.
6. Babushok, V. I., Linstrom, P. J., Reed, J. J., Zenkevich, I. G., Brown, R. L., Mallard, W. G., Stein, S. E., J. Chromatogr. A 2007, 1157, 414-421.
7. Yao, X. J., Zhang, X. Y., Zhang, R. S., Liu, M. C., Talanta 2002, 57, 297-306.
8. Al-Haj, M. A., Kaliszan, R., Nasal, A., Anal. Chem. 1999, 71, 2976-2985.
9. Baczek, T., Kaliszan, R., Novotna, K., Jandera, P., J. Chromatogr. A 2005, 1075, 109-115.
10. Zang, R., Yan, A., Hu, Z., Chemom. Intell. Lab. Syst. 1999, 45, 113-120.
11. Jalali-Heravi, M., Fatemi, M. H., J. Chromatogr. A 2001, 915, 177-183.
12. Skrbic, B., Onjia, A., J. Chromatogr. A 2006, 1108, 279-284.
13. Tulasamma, P., Subramanyam Reddy, K., J. Mol. Graphics Modell. 2006, 25, 507-513.
14. Heberger, K., J. Chromatogr. A 2007, 1158, 273-305.
15. Liao, L., Qing, D., Li, J., Lei, G., J. Mol. Struct. 2010, 975, 389-396.
16. Noorizadeh, H., Farmany, A., Chromatographia 2010, 72, 563-569.
17. Farkas, O., Heberger, K., J. Chem. Inf. Model. 2005, 45, 339-346.
18. Hemmateenejad, B., Javadnia, K., Elyasi, M., Anal. Chim. Acta 2007, 592, 72-81.
19. Yuzawa, T., Watanabe, C., Tsuge, S., Freeman, R. R., Matherly, R., J. Chromatogr. A 2009, 1216, 5302-5312.
20. Livingstone, D. J., Salt, D. W., J. Med. Chem. 2005, 48, 661-663.
21. Salt, D. W., Ajmani, S., Crichton, R., Livingstone, D. J., J. Chem. Inf. Model. 2007, 47, 143-149.
22. Kramer, C., Tautermann, C. S., Livingstone, D. J., Salt, D. W., Whitley, D. C., Beck, B., Clark, T., J. Chem. Inf. Model. 2009, 49, 28-34.
23. Naes, T., Isaksson, T., Multivariate Calibration and Classification, NIR Publication, Chichester, UK 2004.
24. Rannar, S., Lindgren, F., Geladi, P., Wold, S., J. Chemom. 1994, 8, 111-125.
25. Vermaak, I., Hamman, J. H., Viljoen, A. M., Food Chem. 2010, 120, 940-944.
26. Rantalainen, M., Bylesjö, M., Cloarec, O., Nicholson, J. K., Holmes, E., Trygg, J., J. Chemom. 2007, 21, 376-385.
27. Bylesj, M., Rantalainen, M., Nicholson, J. K., Trygg, J., BMC Bioinformatics 2008, 9, 106-112.
28. Jalali-Heravi, M., Ebrahimi-Najafabadi, H., Khodabandehloo, A., QSAR Comb. Sci. 2009, 28, 1432-1441.
29. Daszykowski, M., Walczak, B., Massart, D. L., Anal. Chim. Acta 2002, 468, 91-103.
30. Tominaga, Y., Chemom. Intell. Lab. Syst. 1998, 43, 157-163.
31. Sales, F., Rius, A., Callao, M. P., Rius, F. X., Talanta 2000, 52, 329-336.
32. Kennard, R. W., Stone, L. A., Technometrics 1969, 11, 137-148.
33. Galvao, R. K. H., Araujo, M. C. U., Jose, G. E., Pontes, M. J. C., Silva, E. C., Saldanha, T. C. B., Talanta 2005, 67, 736-740.
34. Xu, Q. S., Liang, Y. Z., Du, Y. P., J. Chemom. 2004, 18, 112-120.
35. Hawkins, D. M., Basak, S. C., Mills, D., J. Chem. Inf. Comput. Sci. 2003, 43, 579-586.
36. Rücker, C., Rücker, G., Meringer, M., J. Chem. Inf. Model. 2007, 47, 2345-2357.
37. HyperChem, Hypercube, Inc.
38. Todeschini, R., Milano Chemometrics and QSAR Group.
39. Jalali-Heravi, M., Shahbazikhah, P., Ghadiri-Bidhendi, A., QSAR Comb. Sci. 2008, 27, 729-739.
40. Clark, R. D., J. Comput.-Aided Mol. Des. 2003, 17, 265-275.
41. Efron, B., Gong, G., Am. Stat. 1983, 37, 36-48.
42. Roy, P. P., Roy, K., QSAR Comb. Sci. 2008, 27, 302-313.
43. Mitra, I., Roy, P. P., Kar, S., Ojha, P. K., Roy, K., J. Chemom. 2010, 24, 22-33.
44. Winiwarter, S., Ax, F., Lennernäs, H., Hallberg, A., Pettersson, C., Karlén, A., J. Mol. Graphics Modell. 2003, 21, 273-287.
45. Todeschini, R., Consonni, V., Handbook of Molecular Descriptors, Wiley, Weinheim 2000.
46. Kaliszan, R., Chem. Rev. 2007, 107, 3212-3246.
47. Komsta, L., Anal. Chim. Acta 2007, 593, 224-237.
48. Wildman, S. A., Crippen, G. M., J. Chem. Inf. Comput. Sci. 1999, 39, 868-873.