食品研究与开发
食品研究與開髮
식품연구여개발
FOOD RESEARCH AND CEVELOPMENT
2015年
15期
105-107,108
,共4页
冷检%秦文斌%秦正龙
冷檢%秦文斌%秦正龍
랭검%진문빈%진정룡
山楂香料%色谱保留时间%分子价连接性指数%分子形状指数%定量结构-保留相关
山楂香料%色譜保留時間%分子價連接性指數%分子形狀指數%定量結構-保留相關
산사향료%색보보류시간%분자개련접성지수%분자형상지수%정량결구-보류상관
hawthorn perfume%chromatographic retention time%molecular valence connectivity index%molecular shape index%quantitative structure-retention relationship(QSRR)
计算了山楂香料中51种挥发性成分的分子价连接指数（mXtV）和分子形状指数（mK），采用最佳子集回归方法建立这些拓扑指数与山楂香料中51种挥发性成分色谱保留时间（RT）的定量构效关系模型。该模型的相关系数（R）为0.981，计算值与实验值较好吻合，并用Jackknife方法对模型的稳健性进行了检验。结果表明，所建模型较好地揭示了山楂香料中挥发性成分色谱保留时间的变化规律。
計算瞭山楂香料中51種揮髮性成分的分子價連接指數（mXtV）和分子形狀指數（mK），採用最佳子集迴歸方法建立這些拓撲指數與山楂香料中51種揮髮性成分色譜保留時間（RT）的定量構效關繫模型。該模型的相關繫數（R）為0.981，計算值與實驗值較好吻閤，併用Jackknife方法對模型的穩健性進行瞭檢驗。結果錶明，所建模型較好地揭示瞭山楂香料中揮髮性成分色譜保留時間的變化規律。
계산료산사향료중51충휘발성성분적분자개련접지수（mXtV）화분자형상지수（mK），채용최가자집회귀방법건립저사탁복지수여산사향료중51충휘발성성분색보보류시간（RT）적정량구효관계모형。해모형적상관계수（R）위0.981，계산치여실험치교호문합，병용Jackknife방법대모형적은건성진행료검험。결과표명，소건모형교호지게시료산사향료중휘발성성분색보보류시간적변화규률。
Based on the molecular topological theory, Kier's molecular valence connectivity index (mXtV) and molecular shape index (mK) of 51 volatile components from hawthorn perfume were calculated. A six-variable model of the quantitative structure-retention relationship between mXtV, mK and the chromatographic retention time (RT) of volatile components from hawthorn was established by Leaps-and-Bounds regression (LBR). The correlation coefficient was 0.981. The calculated values were well consistent with the observed ones. A modified Jackknife's test was performed to validate the model robustness. The model elucidated the change rule of the chromatographic retention time for volatile components from hawthorn perfume.
