1) electrotopological state
电性拓扑态
1.
Using partial least-squares (PLS) regression and electrotopological state indices (ESI), two quan- titative structure-property relationship models on photolysis half-lives (t1/2) of polychlorinated dibenzofurans (PCDFs) on spruce (Picea abies) needles and fly ash surfaces were developed.
以电性拓扑态指数(E-state indices)为参数,应用偏最小二乘法(PLS)对48种多氯代二苯并呋喃(PCDFs)在云杉(Picea abies)针叶和飞灰表面的光解半衰期(t1/2)进行模拟分析,分别获得5变量和4变量定量结构-性质相关(QSPR)模型。
2.
Using 10 kinds of phenysulfonyl carboxylate compounds as object, the solubilization effect of these compounds by β-cyclodextrin (β-CD) was determined; and the simulation analysis was made applying Kow and electrotopological state index and the QSPR model was established.
以10种苯砜基乙酸酯化合物为对象,测定了β?环糊精(β?CD)对该类化合物的增溶作用效应;并应用Kow和电性拓扑态指数对包合物稳定常数(Ks)进行了模拟分析,构建了QSPR模型。
3.
By use of partial least-squares (PLS) regression and the electrotopological state indices for atom and functional group in the molecule, two quantitative structure-property relationship models of the photolysis half-life(t1/2) of PCDFs adsorbed to spruce(Picea abies (L.
采用电性拓扑态指数(electrotopological state(E-state)indiccs),应用偏最小二乘(PLS) 法,对42种PCDFs在云杉(Plicea abies(L。
2) E-state indices
电性拓扑态指数
1.
Multiple linear regression(MLR) has been carried out to find relationships between atomic type E-state indices and retention indices,linear correlation coefficients R range from 0.
以4种原子类型电性拓扑态指数(E-state indices)为参数,对64种烷基硫醚在4种不同极性固定相上的气相色谱保留指数分别进行了定量结构-色谱保留相关(QSRR)研究采用多元线性回归(MLR)方法建立模型,线性相关系数R在0。
3) topology dynamic property
拓扑动态性
4) electrotopological state indices
电性拓扑状态指数
1.
Prediction of auto-ignition temperatures of alkanes by electrotopological state indices
应用电性拓扑状态指数预测烷烃自燃点
2.
Both Xu index based atom-type AI indices and electrotopological state indices were used to describe the structures of 80 liquid hydrocarbon molecules,and quantitative structure-property relationship(QSPR) models were developed to predict the heat of combustion of those 80 liquid hydrocarbon by using the artificial neural network and the multilinear regression approach,respectively.
分别以基于Xu指数的原子类型AI指数和电性拓扑状态指数作为分子结构描述符表征80个液态烃的分子结构特征,并分别结合人工神经网络和多元线性回归方法,对这80个液态烃的燃烧热进行定量结构-性质相关性建模和预测研究。
5) electro-topological state index
电性状态拓扑指数
6) electrotopological state index
电性拓扑状态指数
1.
With 0J, 1J and electrotopological state index (En), quantitative structure-retention relationships (QSRR) between structure and retention time of 51 volatile components of natural hawthorn perfume were studied.
根据分子中成键原子的结构特征及和其他原子的连接状况,提出新的原子点价δi,并在邻接矩阵的基础上构建新的连接性指数mJ,用其中的0J、1J和电性拓扑状态指数对天然山楂挥发性油的51种组分气相色谱保留时间(tR)进行构效定量关系的相关研究,建立最佳的相关性模型,通过模型得到的估算值和计算值基本吻合,并用Jackknife法和交互检验证明该模型具有良好的稳健性和预测能力。
补充资料：态-态反应性散射截面
分子式：
CAS号：
性质：设有一态-态反应A+BC(υ，j)=AB(υ′,j′)+C，其中υ、υ′、j、j′分别为反应物和产物的振动量子数和转动量子数。根据微分反应截面σr的定义，则σr(υ、j︱υ′、j′)应为单位时间单位立体角中散射的具有υ′、j′能态的分子数占散射截面的分率。态-态反应性散射截面即其积分态-态反应截面Sr(n´∣n，g)=(n´∣n，g，θ) dΩ，n表示内部量子态，Z为相对速率。
CAS号：
性质：设有一态-态反应A+BC(υ，j)=AB(υ′,j′)+C，其中υ、υ′、j、j′分别为反应物和产物的振动量子数和转动量子数。根据微分反应截面σr的定义，则σr(υ、j︱υ′、j′)应为单位时间单位立体角中散射的具有υ′、j′能态的分子数占散射截面的分率。态-态反应性散射截面即其积分态-态反应截面Sr(n´∣n，g)=(n´∣n，g，θ) dΩ，n表示内部量子态，Z为相对速率。
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参考词条