利用新的量子拓扑指数预测PBXTHs的热力学性质。

Predicting Thermodynamic Properties of PBXTHs with New Quantum Topological Indexes.

作者信息

Xiao Fangzhu, Peng Guowen, Nie Changming, Yu Limei

机构信息

School of Public Health, University of South China, Hengyang 421001, China.

School of Chemistry and Chemical Engineering, University of South China, Hengyang 421001, China.

出版信息

PLoS One. 2016 Feb 22;11(2):e0147126. doi: 10.1371/journal.pone.0147126. eCollection 2016.

DOI:10.1371/journal.pone.0147126

PMID:26900689

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4762774/

Abstract

Novel group quantitative structure-property relationship (QSPR) models on the thermodynamic properties of PBXTHs were presented, by the multiple linear regression (MLR) analysis method. Four thermodynamic properties were studied: the entropy (Sθ), the standard enthalpy of formation (ΔfHθ), the standard Gibbs energy of formation (ΔfGθ), and the relative standard Gibbs energy of formation (ΔRGθ). The results by the formula indicate that the calculated and predicted data in this study are in good agreement with those in literature and the deviation is within the experimental errors. To validate the estimation reliability for internal samples and the predictive ability for other samples, leave-one-out (LOO) cross validation (CV) and external validation were performed, and the results show that the models are satisfactory.

摘要

通过多元线性回归（MLR）分析方法，提出了关于PBXTHs热力学性质的新型基团定量结构-性质关系（QSPR）模型。研究了四种热力学性质：熵（Sθ）、标准生成焓（ΔfHθ）、标准生成吉布斯自由能（ΔfGθ）和相对标准生成吉布斯自由能（ΔRGθ）。公式计算结果表明，本研究中的计算值和预测值与文献中的数据吻合良好，偏差在实验误差范围内。为了验证内部样本的估计可靠性和其他样本的预测能力，进行了留一法（LOO）交叉验证（CV）和外部验证，结果表明模型令人满意。