蚌兰花挥发油化学成分色谱保留值的构效关系研究-食品科学.PDFVIP

42 2010, Vol. 31, No. 19 食品科学 ※基础研究 冯长君，石春玲，李鸣建 (徐州工程学院化学化工学院，江苏 徐州 221008) ：基于著名的Kier 连接性指数(mX t V)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(t 2 R) 的四元数学模型，其传统相关系数(R )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 。 ：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(QSRR) 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 (School of Chemistry and Chemical Engineering, Xuzhou Institute of Technology, Xuzhou 221008, China) , m V Abstract ：On the basis of Kier s molecular connectivity index ( X t ) 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 m V (QSRR) of gas chromatographic retention time (tR/min) for 20 chemical components was established from X t , Md by leaps-and- bounds 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