对八同体的新型自向量中心性指数,以探索它们的物理化学性质
A Salini Jancy Rani1, B J Balamurugan2
1Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Chennai Campus, Vandalur-Kelambakkam Road, Chennai, 600127, Tamil Nadu, India.
Scientific reports
|October 6, 2025
概括
新的自向量中心度拓指数准确地预测了八同位素的特性. 这些化学信息学工具为定量结构与属性关系 (QSPR) 分析和预测建模提供了强大的相关性.
科学领域:
- 化学图形理论 化学图形理论
- 计算化学是一种计算化学.
- 化学信息学 化学信息学
背景情况:
- 分子结构以图形表示,原子作为顶点,键作为边缘.
- 中心性测量对于在分子图中识别有影响力的原子至关重要.
- 自身向量中心性根据网络连接量化原子的重要性.
研究的目的:
- 介绍七个基于自向量中心性的新型拓索引.
- 将这些指数应用于QSPR分析的八同位素.
- 调查指数和分子性质之间的相关性.
主要方法:
- 计算了原子在八同位体中的自向量中心性.
- 开发了基于自身向量中心性的拓索引.
- 使用这些指数进行QSPR分析,以预测密度和等属性.
- 使用Y随机化和千平方试验验证的回归模型.
主要成果:
- 建立了新的指数和八同位素特性之间的统计学上显著和强烈的相关性.
- 证明了基于自向量中心性的拓指数的预测能力.
- 证实了开发的回归模型的可靠性和准确性.
结论:
- 新的基于自向量中心性的拓指数对于QSPR分析是有效的.
- 这些指数显示出基于化学信息学的预测建模的巨大潜力.
- 这项研究验证了图形理论中心性测量的实用性,用于预测化学性质.
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