包装与食品机械
包裝與食品機械
포장여식품궤계
PACKAGING AND FOOD MACHINERY
2013年
6期
11-14,32
,共5页
野茉莉花%挥发性成分%分子拓扑指数%定量结构-保留关系
野茉莉花%揮髮性成分%分子拓撲指數%定量結構-保留關繫
야말리화%휘발성성분%분자탁복지수%정량결구-보류관계
Styrax japonicus Sieb%volatile component%molecular topological index%QSRR
计算了从野茉莉花中分离出的37种香气成分的两类分子拓扑指数(m Xt v、En ),采用最佳子集回归方法建立这些拓扑指数与37种香气成分色谱保留时间(RT)的定量构效关系模型。该模型的相关系数(R2)为0.951,逐一剔除法交叉验证系数(R2cv )为0.920。通过 R2、F、R2Adj、R2cv、VIF、FIT 等检验,上述模型具有令人满意的稳健性和预测能力。
計算瞭從野茉莉花中分離齣的37種香氣成分的兩類分子拓撲指數(m Xt v、En ),採用最佳子集迴歸方法建立這些拓撲指數與37種香氣成分色譜保留時間(RT)的定量構效關繫模型。該模型的相關繫數(R2)為0.951,逐一剔除法交扠驗證繫數(R2cv )為0.920。通過 R2、F、R2Adj、R2cv、VIF、FIT 等檢驗,上述模型具有令人滿意的穩健性和預測能力。
계산료종야말리화중분리출적37충향기성분적량류분자탁복지수(m Xt v、En ),채용최가자집회귀방법건립저사탁복지수여37충향기성분색보보류시간(RT)적정량구효관계모형。해모형적상관계수(R2)위0.951,축일척제법교차험증계수(R2cv )위0.920。통과 R2、F、R2Adj、R2cv、VIF、FIT 등검험,상술모형구유령인만의적은건성화예측능력。
Based on the molecular topological theory,the electrotopological state index (En )and Kiers molecular valence connectivity index (m Xt V )of 37 volatile components from Styrax japonicus Sieb were calcu-lated.A six-variable model of the quantitative structure-retention relationship between En ,m Xt V and gas chrom-atographic retention time (RT)of volatile components from Styrax japonicus Sieb was established by Leaps-and-Bounds regression (LBR).Multiple correlation coefficient (R2 )and cross-validation correlation coeffi-cient (R2cv )of leave-one-out(LOO)were 0.951 and 0.920 respectively.The QSRR models have both favora-ble estimation stability and good prediction capability by R2 ,F,R2Adj ,R2cv ,VIF,FIT tests.