华中师范大学学报（自然科学版）
華中師範大學學報（自然科學版）
화중사범대학학보（자연과학판）
JOURNAL OF CENTRAL CHINA NORMAL UNIVERSITY(NATURAL SCIENCES)
2010年
3期
448-454
,共7页
王瑞侠%宋远志%叶勇%阮敏%谢吉民
王瑞俠%宋遠誌%葉勇%阮敏%謝吉民
왕서협%송원지%협용%원민%사길민
定量结构-保留关系%多元线性回归%硅烷衍生物%人工神经网络
定量結構-保留關繫%多元線性迴歸%硅烷衍生物%人工神經網絡
정량결구-보류관계%다원선성회귀%규완연생물%인공신경망락
quantitative structure-retention relationship%multiple linear regression%silane derivatives%artificial neural networks
利用AM1法全优化计算了一系列硅烷类化合物,并将获得的8种量化参数与其在阿皮松M上的气相(GC)Kov(a)ts指数进行多元线性回归(MLR),成功建立了QSRR模型,该模型的预测值与实验值基本吻合.
利用AM1法全優化計算瞭一繫列硅烷類化閤物,併將穫得的8種量化參數與其在阿皮鬆M上的氣相(GC)Kov(a)ts指數進行多元線性迴歸(MLR),成功建立瞭QSRR模型,該模型的預測值與實驗值基本吻閤.
이용AM1법전우화계산료일계렬규완류화합물,병장획득적8충양화삼수여기재아피송M상적기상(GC)Kov(a)ts지수진행다원선성회귀(MLR),성공건립료QSRR모형,해모형적예측치여실험치기본문합.
A quantitative structure-retention relationship (QSRR) model has been developed for the chromatographic (GC) Kov(a)ts indices of silane derivatives on Apiezon M stationary phase.AM1 method was employed to calculate a set of molecular descriptors of silane derivatives.Using multiple linear regression (MLR), we obtained the empirical functions with high correlation coefficient between Kov(a)ts indices and quantum-chemical descriptor.The results indicated that the QSRR models proposed were satisfactory.
