摘要
应用分子电性距离矢量(MEDV)对血橙中的45种挥发性组分的气相色谱保留指数(RI)进行了定量结构-色谱保留关系(QSRR)研究。通过多元线性回归(MLR)和逐步回归(SMR)得到了该类化合物气相色谱保留指数(RI)的预测模型,模型的复相关系数(R)为0.947,标准误差(SD)为105.039。留一法(Leave-one-out,LOO)交互检验对模型进行了评价,得到的复相关系数(RCV)为0.923,标准误差(SDCV)为126.394。结果表明所建模型具有良好的预测能力和稳定性。
Quantitative structure-retention relationship (QSRR)study of the retention indices of 45 components ofBlood Orange Fruit was performed by using called the molecular electronegativity-distance vector (MEDV).Through multiple linear regression (MLR)and stepwise regression (SMR), a prediction model of gaschromatography retention indices(RI) of the compounds in was obtained.The multiple correlation coefficient(R) ofthe model was 0.947, and the standard deviation(SD) was 105.039.Then the model was evaluated by performingthe cross validation with the leave- one- out (LOO) procedure and the cross validation multiple correlationcoefficient(Rcv) was 0.923,and the standard deviation (SDcv) was 126.394.The results showed that the model hadgood predictive ability and stability.
出处
《食品工业科技》
CAS
CSCD
北大核心
2014年第13期292-295,共4页
Science and Technology of Food Industry
基金
四川省教育厅青年基金资助项目(13ZB0003)
内江师范学院重点项目(12NJZ01)
关键词
血橙
分子电性距离矢量
描述符
定量结构-保留相关
BLood Orange
molecular electronegativity- distance vector (MEDV)
descriptor
quantitative structure -retention