Copyright (c) 2013 AJC
This work is licensed under a Creative Commons Attribution 4.0 International License.
Quantitative Structure-Retention Relationship Modelling of Aroma Components in Fenjiu, China
Corresponding Author(s) : Hua Qiao
Asian Journal of Chemistry,
Vol. 25 No. 6 (2013): Vol 25 Issue 6
Abstract
Aroma compounds are very important for identification and quality control of liquors and prediction of the retention times of given aroma compounds can be a useful method for characterizing liquors. In this paper, Fenjiu was analyzed by using gas chromatography-mass spectrometry without pretreatment. Quantitative structure-retention relationship models were constructed by various molecular descriptors of identified aroma compounds. These models show high correlation coefficients and low standard errors. To test the predictive quality of the quantitative structure-retention relationship models, leave-one-out cross validation technique was employed. Results indicate that the models are of good predictive quality.
Keywords
Download Citation
Endnote/Zotero/Mendeley (RIS)BibTeX
- Y.L. Ding, Master thesis, Studies on Characteristic Aroma Compounds in Fen-liquor, Jiangnan University (2008).
- K. Héberger, J. Chromatogr. A, 1158, 273 (2007).
- K. Bouharis, M.L. Souici and D. Messadi, Asian J. Chem., 23, 1044 (2011).
- Y.Z. Song, J.F. Zhou, S.J. Zi, J.M. Xie and Y. Ye, Bioorg. Med. Chem., 13, 3169 (2005).
- H.Y. Xu, J.W. Zou, Y.J. Jiang, G.X. Hu and Q.S. Yu, J. Chromatogr. A, 1198-1199, 202 (2008).
- S. Muresan, C. Bologa, M. Mracec, A. Chiriac, B. Jastorff, Z. Simon and G. Náray-Szabó, J. Mol. Struct. (Theochem.), 342, 161 (1995).
- N. Nakajima, C. Lay, H.B. Du and Z. Ring, Energy Fuels, 20, 1111 (2006).
- S. Rayne and M.G. Ikonomou, Anal. Chem., 75, 1049 (2003).
- C.B. Mazza, N. Sukumar, C.M. Breneman and S.M. Cramer, Anal. Chem., 73, 5457 (2001).
- P. Bruneau, J. Chem. Inf. Comput. Sci., 41, 1605 (2001).
- J. Ghasemi, S. Saaidpour and S.D. Brown, J. Mol. Struct. (Theochem.), 805, 27 (2007).
- C.Q. Liu, Food Mach., 1, 28 (2002).
- J.R. Kou, H. Qiao, Y.G. Hu, M.P. Li and S.W. Zhang, Liquor-making Sci. Tech., 5, 58 (2005).
- X.H. Liu, Z.S. Gao, L.S. Wang and H.X. Yu, Chinese J. Environ. Chem., 26, 184 (2007).
- R. Hemlatha, L.K. Soni, A.K. Gupta and S.G. Kaskhedikar, Indian. J. Chem., 45B, 1242 (2006).
- L. Xu and X.G. Shao, Methods of Chemometrics, Scientific Press of China, Beijing, edn 2 (2004).
- Y.T. Wang, Liquor-making Sci. Tech., 3, 27 (2004).
- Y. Fang and M.C. Qian, Flavour Fragr. J., 20, 22 (2005).
- R.A. Peinado, J. Moreno, J.E. Bueno, J.A. Moreno and J.C. Mauricio, Food Chem., 84, 585 (2004).
- W.L. Fan and M.C. Qian, Flavour Fragr. J., 21, 333 (2006).
- L.J. Xie, X.Q. Ye, D.H. Liu, Y.B. Ying and X.Q. Rao, Food Res. Int., 44, 2198 (2011).
- R. Karoui, A. Mouazen, É. Dufour, L. Pillonel, E. Schaller, D. Picque, J. De Baerdemaeker and J.O. Bosset, Eur. Food Res. Technol., 223, 44 (2006).
- A. Afantitis, G. Melagraki, H. Sarimveis, P.A. Koutentis, J. Markopoulos and O. Igglessi-Markopoulou, Bioorg. Med. Chem., 14, 6686 (2006).
- L.B. Kier and L.B. Hall, Molecular Connectivity in Structure Activity Analysis, Wiley, New York (1986).
- J. Xu, B. Chen, Q.J. Zhang and B. Guo, Polymer, 45, 8651 (2004).
- H.P. Schultz, J. Chem. Inf. Comput. Sci., 29, 227 (1989).
References
Y.L. Ding, Master thesis, Studies on Characteristic Aroma Compounds in Fen-liquor, Jiangnan University (2008).
K. Héberger, J. Chromatogr. A, 1158, 273 (2007).
K. Bouharis, M.L. Souici and D. Messadi, Asian J. Chem., 23, 1044 (2011).
Y.Z. Song, J.F. Zhou, S.J. Zi, J.M. Xie and Y. Ye, Bioorg. Med. Chem., 13, 3169 (2005).
H.Y. Xu, J.W. Zou, Y.J. Jiang, G.X. Hu and Q.S. Yu, J. Chromatogr. A, 1198-1199, 202 (2008).
S. Muresan, C. Bologa, M. Mracec, A. Chiriac, B. Jastorff, Z. Simon and G. Náray-Szabó, J. Mol. Struct. (Theochem.), 342, 161 (1995).
N. Nakajima, C. Lay, H.B. Du and Z. Ring, Energy Fuels, 20, 1111 (2006).
S. Rayne and M.G. Ikonomou, Anal. Chem., 75, 1049 (2003).
C.B. Mazza, N. Sukumar, C.M. Breneman and S.M. Cramer, Anal. Chem., 73, 5457 (2001).
P. Bruneau, J. Chem. Inf. Comput. Sci., 41, 1605 (2001).
J. Ghasemi, S. Saaidpour and S.D. Brown, J. Mol. Struct. (Theochem.), 805, 27 (2007).
C.Q. Liu, Food Mach., 1, 28 (2002).
J.R. Kou, H. Qiao, Y.G. Hu, M.P. Li and S.W. Zhang, Liquor-making Sci. Tech., 5, 58 (2005).
X.H. Liu, Z.S. Gao, L.S. Wang and H.X. Yu, Chinese J. Environ. Chem., 26, 184 (2007).
R. Hemlatha, L.K. Soni, A.K. Gupta and S.G. Kaskhedikar, Indian. J. Chem., 45B, 1242 (2006).
L. Xu and X.G. Shao, Methods of Chemometrics, Scientific Press of China, Beijing, edn 2 (2004).
Y.T. Wang, Liquor-making Sci. Tech., 3, 27 (2004).
Y. Fang and M.C. Qian, Flavour Fragr. J., 20, 22 (2005).
R.A. Peinado, J. Moreno, J.E. Bueno, J.A. Moreno and J.C. Mauricio, Food Chem., 84, 585 (2004).
W.L. Fan and M.C. Qian, Flavour Fragr. J., 21, 333 (2006).
L.J. Xie, X.Q. Ye, D.H. Liu, Y.B. Ying and X.Q. Rao, Food Res. Int., 44, 2198 (2011).
R. Karoui, A. Mouazen, É. Dufour, L. Pillonel, E. Schaller, D. Picque, J. De Baerdemaeker and J.O. Bosset, Eur. Food Res. Technol., 223, 44 (2006).
A. Afantitis, G. Melagraki, H. Sarimveis, P.A. Koutentis, J. Markopoulos and O. Igglessi-Markopoulou, Bioorg. Med. Chem., 14, 6686 (2006).
L.B. Kier and L.B. Hall, Molecular Connectivity in Structure Activity Analysis, Wiley, New York (1986).
J. Xu, B. Chen, Q.J. Zhang and B. Guo, Polymer, 45, 8651 (2004).
H.P. Schultz, J. Chem. Inf. Comput. Sci., 29, 227 (1989).