Using the vector of the ideality of correlation to simulate the zeta potential of nanoparticles under different experimental conditions, represented by quasi-SMILES

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2024-06-28 DOI:10.1007/s11224-024-02357-7

Alla P. Toropova, Andrey A. Toropov, Natalia Sizochenko

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Abstract

The modified version of quasi-SMILES is studied. Unlike the previous ones, the new version allows building codes of experimental conditions in a user-friendly (easily interpreted) form. The quasi-SMILES can be a convenient basis for discussion between experimentalists and developers of models. The optimal descriptors for regression one-parameter models were calculated with the Monte Carlo method, using the vector of ideality of correlation. The vector of the ideality of correlation has two components: (i) the index of ideality of correlation (IIC) and (ii) the correlation intensity index (CII). Both the indices are components of the stochastic Monte Carlo process. The contribution of these indices is paradoxical: they improve the statistical quality of a model on the external validation set but to the detriment of the statistical quality of the model for the training set. Taking into account IIC and CII values for the Monte Carlo optimization gives an improvement of models of zeta potential of considered nanoparticles. The described approach is convenient for modelling the zeta potential of the considered nanoparticles. No less important is the universality of the use of quasi-SMILES as a means for studying the values of endpoints in the form of mathematical functions of not only the structures of the simulated objects (nanoparticles) but also the experimental conditions.

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利用相关理想性矢量模拟不同实验条件下纳米粒子的 zeta 电位，以准 SMILES 表示

对准 SMILES 的修改版进行了研究。与以前的版本不同，新版本允许以用户友好（易于解释）的形式建立实验条件代码。准 SMILES 可以为实验人员和模型开发人员之间的讨论提供方便的基础。回归单参数模型的最佳描述符是通过蒙特卡罗方法，利用相关性表意向量计算得出的。相关表意性向量由两部分组成：(i) 相关表意性指数 (IIC) 和 (ii) 相关强度指数 (CII)。这两个指数都是随机蒙特卡罗过程的组成部分。这些指数的贡献是矛盾的：它们提高了模型在外部验证集上的统计质量，但却损害了模型在训练集上的统计质量。在蒙特卡洛优化中考虑 IIC 和 CII 值，可以改进所考虑的纳米粒子 zeta 电位模型。所描述的方法对于所考虑的纳米粒子的 zeta 电位建模非常方便。同样重要的是，使用准 SMILES 作为研究终点值的一种手段，其数学函数形式不仅与模拟对象（纳米粒子）的结构有关，而且与实验条件有关。

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来源期刊

Structural Chemistry 化学-化学综合

CiteScore

3.80

自引率

11.80%

发文量

227

审稿时长

3.7 months

期刊介绍： Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.