Kirana B, Shanmukha M C, Usha A
Department of Mathematics, KVG College of Engineering, Sullia, 574327, India.
Visvesveraya Technological University, Belagavi, 590018, India.
Sci Rep. 2024 Aug 27;14(1):19841. doi: 10.1038/s41598-024-69442-z.
The aromatic compounds having structural configurations with two or more fused benzene rings are the polycyclic aromatic hydrocarbons (PAHs). Topological indices are valuable tools for studying the structure property relationships of PAHs and also helps in predicting various properties and activities. They find applications widely in computational chemistry, drug design and QSPR studies. This article focuses on analysing the potential predictive index for Sombor index (SO), elliptic Sombor index (ESO), Euler Sombor index (EU), reverse Sombor index (RSO), reverse elliptic Sombor index (RESO) and reverse Euler Sombor index (REU) using regression models for top priority 38 PAHs. From the study it is evident that, SO and RSO have proved to be potential predictive indices among the considered degree-based and reverse degree-based indices. The variation of best predictive index with minimal RMSE are plotted for linear, quadratic and cubic regression models for better understanding.
具有两个或更多稠合苯环结构构型的芳香族化合物是多环芳烃（PAHs）。拓扑指数是研究PAHs结构-性质关系的有价值工具，也有助于预测各种性质和活性。它们在计算化学、药物设计和定量构效关系（QSPR）研究中有着广泛应用。本文重点使用回归模型分析38种优先级最高的PAHs的索姆博尔指数（SO）、椭圆索姆博尔指数（ESO）、欧拉索姆博尔指数（EU）、反向索姆博尔指数（RSO）、反向椭圆索姆博尔指数（RESO）和反向欧拉索姆博尔指数（REU）的潜在预测指数。从研究中可以明显看出，在考虑的基于度和基于反向度的指数中，SO和RSO已被证明是潜在的预测指数。为了更好地理解，绘制了线性、二次和三次回归模型中具有最小均方根误差（RMSE）的最佳预测指数的变化情况。
