FOOD SCIENCE ›› 2010, Vol. 31 ›› Issue (18): 312-316.doi: 10.7506/spkx1002-6630-201018074

• Analysis & Detection • Previous Articles     Next Articles

Quantitative Structure-Chromatographic Retention Time Relationship Analysis of Volatile Compounds in Sudachi Peel Oil

CHEN Yan,DU Xi-hua   

  1. School of Chemistry and Chemical Engineering, Xuzhou Institute of Technology, Xuzhou 221008, China
  • Received:2010-06-29 Revised:2010-07-29 Online:2010-09-25 Published:2010-12-29
  • Contact: CHEN Yan E-mail:chenyan681110@126.com

Abstract:

Based on the chemical topological theory, Kier s molecular connectivity indexes (Xi ), molecular shape indexes (Km) and Hall’s electrotopological state indexes (En) of 68 volatile compounds found in sudachi peel oil were calculated. A model corresponding to the quantitative structure-retention index (RI) relationship (QSRR) of these volatile compounds was deduced by leaps-and-bounds regression, with a correlation coefficient (R) of 0.977. An average relative error of 3.13% for estimation with the model was observed. This model exhibited excellent stability and predictability evaluated by Jackknife method, leave-one-out (LOO) cross-validation and external validation procedure. The regression results indicate that the multi-kinds of topolagical index can characterize molecular structure and demonstrate the essential affecting factors of compound retention index.

Key words: sudachi, volatile components, retention index, quantitative structure-retention relationship (QSRR)

CLC Number: