使用对数回归模型对酸的拓指数和度的综合研究
W Eltayeb Ahmed1, Muhammad Farhan Hanif2, Mazhar Hussain3
1Department of Mathematics and Statistics, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, Saudi Arabia.
Computational biology and chemistry
|July 13, 2025
概括
这项研究使用化学图形理论来分析 terbium niobate (TbNbO4) 的分子结构. 拓指数和计算揭示了分子复杂性的洞察力,并有助于药物发现.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 数学化学 数学化学
背景情况:
- 化学图形理论为分析分子结构提供了一个框架.
- 拓指数根据图形表示量化分子性质.
- 了解分子复杂性对于药物发现和材料科学中的应用至关重要.
研究的目的:
- 进行详细的数学研究,对基酸 (TbNbO4) 的分子图进行分析.
- 计算各种基于度的拓指数及其相应的值.
- 探索拓指数,和分子大小之间的关系.
主要方法:
- 基于度的拓指数的计算 (Randić,ABC,GA,扎格勒布等等). ) 的情况.
- 从拓指数推导出的值的确定.
- 数字和图形分析索引--大小关系.
- 制定对数 SPSS 回归模型.
主要成果:
- 确定了具有分子大小的拓指数和的独特增长趋势和灵敏度.
- 使用回归模型证明了拓指数和度测量之间的显著相关性.
- 展示了不同索引在表示分子结构方面的互补性质.
结论:
- 拓指数和度测量对于描述分子结构和复杂性是有价值的.
- 这些发现支持这些方法在分子表征,药物发现和计算化学方面的实用性.
- TbNbO4的分子图分析为进一步的计算研究提供了基础.
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