食品科学 ›› 2010, Vol. 31 ›› Issue (19): 42-44.doi: 10.7506/spkx1002-6630-201019006

• 基础研究 • 上一篇    下一篇

蚌兰花挥发油化学成分色谱保留値的构效关系研究

冯长君,石春玲,李鸣建   

  1. 徐州工程学院化学化工学院
  • 收稿日期:2010-01-19 修回日期:2010-07-23 出版日期:2010-10-15 发布日期:2010-12-29
  • 通讯作者: 冯长君 E-mail:fengcj@xzit.edu.cn; fengcjxznu@xznu.edu.cn
  • 基金资助:

    国家自然科学基金项目(20776149);环境模拟与污染控制国家重点联合实验室基金项目(KJ2007001);
    徐州工程学院培育课题(XKY2008313)

Quantitative Structure-retention Relationship Studies of Chemical Constituents in Volatile Oil from Rhoeo spathacea (Sw.) Stearn Flowers

FENG Chang-jun,SHI Chun-ling,LI Ming-jian   

  1. School of Chemistry and Chemical Engineering, Xuzhou Institute of Technology, Xuzhou 221008, China
  • Received:2010-01-19 Revised:2010-07-23 Online:2010-10-15 Published:2010-12-29
  • Contact: FENG Chang-jun E-mail:fengcj@xzit.edu.cn; fengcjxznu@xznu.edu.cn

摘要:

基于著名的Kier 连接性指数(mXtV)及电性距离矢量(Md),使用最佳变量集回归(LBR)建立蚌兰花中20 种有机成分的气相色谱保留时间(tR)的四元数学模型,其传统相关系数(R2)为0.963,逐一剔除法(LOO)交叉验证系数(Q)为0.832。该模型具有高度稳健性与良好的预测能力,影响有机物气相色谱保留时间的主要因素是分子大小与空间形状。结果表明,Kier 逆指数对有机物气相色谱保留时间的表征是合理的、有效的,所建模型能较好解释其递变规律。

关键词: 蚌兰花, 保留时间, 连接性指数, 电性距离矢量, 定量结构-保留相关

Abstract:

On the basis of Kier s molecular connectivity index (mXtV) and electronegativity distance vector (Md), the retention time of 20 organic components in volatile oil from Rhoeo spathacea (Sw.) Stearn flowers was determined and a four-variable model (QSRR) of gas chromatographic retention time (tR/min) for 20 chemical components was established from mXtV, Md by leaps-andbounds regression (LBR). Traditional correlation coefficient (R) and cross-validation correlation coefficient (Q) of leave-one-out (LOO) were 0.963 and 0.832, respectively. The model was highly reliable and had favorable prediction capability. The dominant factors for retention time were molecular size and spatial shape of organic molecules. The Kier s converse indices and electronegativity distance vector exhibited a good rationality and efficiency in characterizing retention time of organic compounds. This model could elucidate the change trend of retention indices for organic components.

Key words: Rhoeo spathacea (Sw.) Stearn, gas chromatographic retention time, connectivity index, electronegativity distance vector, quantitative structure-retention relationship (QSRR)

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