Quantitative structure-retention relationship （QSRR） model for the estimation of retention indices （RIs） of 39 oxygen-containing compounds containing ketones and esters was established by our newly introduced dist...Quantitative structure-retention relationship （QSRR） model for the estimation of retention indices （RIs） of 39 oxygen-containing compounds containing ketones and esters was established by our newly introduced distance-based atom-type indices DAI. The useful application of the novel DAI indices has been demonstrated by developing accurate predictive equations for gas chromatographic retention indices. The statistical results of the multiple linear regression for the final model are τ=0.9973 and s=8.23. Furthermore, an external test set of 10 oxo-containing compounds can be accurately predicted with the final equation giving the following statistical results： τpred：0.9966 and spred=8.56.展开更多
L-valine is a glycogen-type amino acid regarded among the necessary mammalian amino acids.This is an amino acid that is essential for protein synthesis.N-salicylidene-L-valine is gaining a lot of attention because of ...L-valine is a glycogen-type amino acid regarded among the necessary mammalian amino acids.This is an amino acid that is essential for protein synthesis.N-salicylidene-L-valine is gaining a lot of attention because of its unique structure and increased catalytic and cytotoxic activity.We explore the chain of supramolecular dialkyltin N-salicylidene-L-valine complexes 2,3,and 4 to learn more about this structure and its features regarding topological indices.We computed the first and second Randi′c index,harmonic index,sum-connectivity index,atom-bond-connectivity index,geometric arithmetic index and reduced reciprocal Randi′c index of Supramolecular Chain of Different Complexes of N-Salicylidene-L-Valine.Furthermore,we present an analysis of such structures using specific examples,as well as a comparison of topological indices.展开更多
A novel quantitative structure-property relationship （QSPR） model for estimating the solution surface tension of 92 organic compounds at 20℃ was developed based on newly introduced atom-type topological indices. Th...A novel quantitative structure-property relationship （QSPR） model for estimating the solution surface tension of 92 organic compounds at 20℃ was developed based on newly introduced atom-type topological indices. The data set contained non-polar and polar liquids, and saturated and unsaturated compounds. The regression analysis shows that excellent result is obtained with multiple linear regression. The predictive power of the proposed model was discussed using the leave-one-out （LOO） cross-validated （CV） method. The correlation coefficient （R） and the leave-one-out cross-validation correlation coefficient （Rcv） of multiple linear regression model are 0.991 4 and 0.991 3, respectively. The new model gives the average absolute relative deviation of 1.81% for 92 substances. The result demonstrates that novel topological indices based on the equilibrium electro-negativity of atom and the relative bond length are useful model parameters for QSPR analysis of compounds.展开更多
从拓扑指数出发,研究了分子结构与气相色谱程序升温保留指数之间的关系。对所选择的部分分子结构,利用主成分回归(PCR)的相关系数R=0.9998,标准偏差S=9.987,交互检验(leave one out cross-valida-tion)所得标准偏差S=11.17。同时,对同...从拓扑指数出发,研究了分子结构与气相色谱程序升温保留指数之间的关系。对所选择的部分分子结构,利用主成分回归(PCR)的相关系数R=0.9998,标准偏差S=9.987,交互检验(leave one out cross-valida-tion)所得标准偏差S=11.17。同时,对同一柱型不同升温速率条件下的保留指数之间的关系、同一升温速率不同柱型条件下保留指数之间的关系进行了初步探讨,建立的模型线性关系明显。展开更多
文摘Quantitative structure-retention relationship （QSRR） model for the estimation of retention indices （RIs） of 39 oxygen-containing compounds containing ketones and esters was established by our newly introduced distance-based atom-type indices DAI. The useful application of the novel DAI indices has been demonstrated by developing accurate predictive equations for gas chromatographic retention indices. The statistical results of the multiple linear regression for the final model are τ=0.9973 and s=8.23. Furthermore, an external test set of 10 oxo-containing compounds can be accurately predicted with the final equation giving the following statistical results： τpred：0.9966 and spred=8.56.
文摘L-valine is a glycogen-type amino acid regarded among the necessary mammalian amino acids.This is an amino acid that is essential for protein synthesis.N-salicylidene-L-valine is gaining a lot of attention because of its unique structure and increased catalytic and cytotoxic activity.We explore the chain of supramolecular dialkyltin N-salicylidene-L-valine complexes 2,3,and 4 to learn more about this structure and its features regarding topological indices.We computed the first and second Randi′c index,harmonic index,sum-connectivity index,atom-bond-connectivity index,geometric arithmetic index and reduced reciprocal Randi′c index of Supramolecular Chain of Different Complexes of N-Salicylidene-L-Valine.Furthermore,we present an analysis of such structures using specific examples,as well as a comparison of topological indices.
基金Projects(20775010,21075011) supported by the National Natural Science Foundation of ChinaProject(2008AA05Z405) supported by the National High Technology Research and Development Program of China+2 种基金Project(09JJ3016) supported by Hunan Provincial Natural Science Foundation,ChinaProject(09C066) supported by Scientific Research Fund of Hunan Provincial Education Department,ChinaProject(2010CL01) supported by the Foundation of Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation,China
文摘A novel quantitative structure-property relationship （QSPR） model for estimating the solution surface tension of 92 organic compounds at 20℃ was developed based on newly introduced atom-type topological indices. The data set contained non-polar and polar liquids, and saturated and unsaturated compounds. The regression analysis shows that excellent result is obtained with multiple linear regression. The predictive power of the proposed model was discussed using the leave-one-out （LOO） cross-validated （CV） method. The correlation coefficient （R） and the leave-one-out cross-validation correlation coefficient （Rcv） of multiple linear regression model are 0.991 4 and 0.991 3, respectively. The new model gives the average absolute relative deviation of 1.81% for 92 substances. The result demonstrates that novel topological indices based on the equilibrium electro-negativity of atom and the relative bond length are useful model parameters for QSPR analysis of compounds.
文摘从拓扑指数出发,研究了分子结构与气相色谱程序升温保留指数之间的关系。对所选择的部分分子结构,利用主成分回归(PCR)的相关系数R=0.9998,标准偏差S=9.987,交互检验(leave one out cross-valida-tion)所得标准偏差S=11.17。同时,对同一柱型不同升温速率条件下的保留指数之间的关系、同一升温速率不同柱型条件下保留指数之间的关系进行了初步探讨,建立的模型线性关系明显。
