Abstract
A series of hydrocarbons in FCC gasoline have been used to develop quantitative structure-retention relationships (QSRR) for their gas chromatographic retention index (RI) by molecular descriptors which were calculated by Dragon software. QSRR models were built by adopting multiple linear regression (MLR) and artificial neural network (ANN). However, the results showed more or less the same quality with the predictive correlation coefficient R of 0.9952 and 0.9953 for MLR and ANN respectively. The obtained results showed that the linear method is satisfactory to model the gas chromatographic retention index at least to the current dataset.
References
Gallegos EJ, Whittemore IM, Klaver RF (1974) Anal Chem 46:157–161. doi:10.1021/ac60337a042
Jennings W, Shibamoto T (1980) Quantitative analysis of flavor and fragrance volatiles by glass capillary gas chromatography. Academic Press, San Francisco
van Asten A (2002) Trends Analyt Chem 21:698. doi:10.1016/S0165-9936(02)00807-5
Kaliszan R (1987) Quantitative structure–retention relationships, Anal. Chem., 1992, 64 (11), pp 619A-631A
Kaliszan R (1997) Structure and retention in chromatography. CRC Press, Boca Raton
Shahmirani S, Farahani EV, Ghasemi J (2006) Ann Chim 96:327. doi:10.1002/adic.200690034
Ghasemi J, Saaidpour S, Brown SD (2007) J Mol Struct THEOCHEM 805:27. doi:10.1016/j.theochem.2006.09.026
Jalali-Heravi M, Asadollahi-Baboli M, Shahbazikhah P (2008) Eur J Med Chem 43:548–556. doi:10.1016/j.ejmech.2007.04.014
Ghasemi J, Asadpour S, Abdolmaleki A (2007) Anal Chim Acta 588:200–206. doi:10.1016/j.aca.2007.02.027
Yang H (2005) Application of GC in petrochemical industry. Chemical Industry Press, China, pp 94–100
Zupan J, Gasteiger J (1999) Neural networks in chemistry and drug design. Wiley-VCH, Weinheim
Sharma R, Singh K, Singhal D, Ghosh R (2004) Chem Eng Process 43:841–847. doi:10.1016/S0255-2701(03)00103-X
Mjalli FS (2005) Chem Eng Sci 60:239–253. doi:10.1016/j.ces.2004.07.117
Uraikul V, Chan CW, Tontiwachwuthikul P (2007) Eng Appl Artif Intell 20:115–131. doi:10.1016/j.engappai.2006.07.002
Srinivasan R, Wang C, Ho WK, Lim KW (2005) Chem Eng Sci 60:935–949. doi:10.1016/j.ces.2004.09.061
Fatemi MH (2002) J Chromatogr A 955:273. doi:10.1016/S0021-9673(02)00169-3
Zhang R, Yan A, Liu M, Hu Z (1999) Chemom Intell Lab Syst 45:113. doi:10.1016/S0169-7439(98)00095-1
Loukas YL (2000) J Chromatogr A 904:119. doi:10.1016/S0021-9673(00)00923-7
Dorsey JG, Dill KA (1989) Chem Rev 89:331. doi:10.1021/cr00092a005
Miller JC, Miller JN (1988) Statistics for analytical chemistry, 2nd edn. Wiley, New York
Acknowledgments
The corresponding author is grateful for the financial support from the National Natural Science Foundation of China (20476042) and Ministry of Science and Technology of the People’s Republic of China under the National Basic Research Program of China (973 Program) (2007CB216403), which made this work possible.
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Zhang, X., Ding, L., Sun, Z. et al. Study on Quantitative Structure–Retention Relationships for Hydrocarbons in FCC Gasoline. Chroma 70, 511–518 (2009). https://doi.org/10.1365/s10337-009-1174-0
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DOI: https://doi.org/10.1365/s10337-009-1174-0