同时预测饱和醇在不同固定相上气相色谱保留指数的新型原子型拓扑描述子

IF 1 Q4 CHEMISTRY, MULTIDISCIPLINARY
F. Safa
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引用次数: 1

摘要

在这项工作中,提出了一种新的基于原子类型的拓扑索引,称为AT索引,作为描述符来编码分子在原子水平上的结构信息。描述符成功地用于饱和醇在不同固定相(SE-30、OV-3、OV-7、OV-11、OV-17和OV-25)上的同时定量结构-保留关系(QSRR)建模。首先,利用At和Randic一级分子连度(1χ)指数分别建立了醇类在各固定相上的Kovats保留指数(RI)的多元线性回归模型。校正后的相关系数(R2adj)在0.994 ~ 0.999之间,标准误差(SE)在4.40 ~ 8.90之间。模型的统计效度采用留一交叉验证(R2cv > 0.99)。在接下来的步骤中,将平稳相位上的整个RI值组合起来生成一个新的数据集。然后,将McReynolds极性项作为描述符,对新数据集建立了统一的模型,结果令人满意(R2adj=0.995, SE=8.55)。模型经外部验证后,校正标准误差均值为8.29,预测标准误差均值为8.69。拓扑指数很好地覆盖了已知的与模型化合物的保留指数相关的分子性质。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Novel Atom-Type-Based Topological Descriptors for Simultaneous Prediction of Gas Chromatographic Retention Indices of Saturated Alcohols on Different Stationary Phases
In this work, novel atom-type-based topological indices, named AT indices, were presented as descriptors to encode structural information of a molecule at the atomic level. The descriptors were successfully used for simultaneous quantitative structure-retention relationship (QSRR) modeling of saturated alcohols on different stationary phases (SE-30, OV-3, OV-7, OV-11, OV-17 and OV-25). At first, multiple linear regression models for Kovats retention index (RI) of alcohols on each stationary phase were separately developed using AT and Randic’s first-order molecular connectivity (1χ) indices. Adjusted correlation coefficient (R2adj) and standard error (SE) for the models were in the range of 0.994-0.999 and 4.40-8.90, respectively. Statistical validity of the models were verified by leave-one-out cross validation (R2cv > 0.99). In the next step, whole RI values on the stationary phases were combined to generate a new data set. Then, a unified model, added McReynolds polarity term as a descriptor, was developed for the new data set and the results were satisfactory (R2adj=0.995 and SE=8.55). External validation of the model resulted in the average values of 8.29 and 8.69 for standard errors of calibration and prediction, respectively. The topological indices well covered the molecular properties known to be relevant for retention indices of the model compounds.
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来源期刊
Iranian journal of mathematical chemistry
Iranian journal of mathematical chemistry CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
2.10
自引率
7.70%
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