Reference Density Database for 20 Aqueous Alkali Halide Solutions

IF 4.4 2区工程技术 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physical and Chemical Reference Data Pub Date : 2022-12-01 DOI:10.1063/5.0124173

Fufang Yang, Jingang Qu, G. Kontogeorgis, Jean-Charles de Hemptinne

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引用次数: 3

Abstract

A reference density database of aqueous alkali halide solutions is presented. The solutes are the 20 alkali halides consisting of the cations Li+, Na+, K+, Rb+, Cs+, and anions F−, Cl−, Br−, I−. Experimental density data of these aqueous electrolyte solutions are extensively collected and critically evaluated. A data evaluation procedure is proposed, utilizing support vector regression (SVR) to compare the experimental datasets against each other. Data evaluation is based on agreement with data from other sources rather than accuracy claimed in the literature. Datasets with large deviation from others are identified and removed. The proposed reference database consists of 11 081 data points of 586 datasets from 309 references. Maximum deviations between the selected datasets do not exceed 1%, and are smaller than 0.5% for most of the aqueous alkali halide solutions. SVR models are also trained based on the reference database. Data distribution is visualized using a Gaussian mixture model. Applicability domains of the SVR models are analyzed using Williams plots. An executable program is provided for calculations based on the SVR models.

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20种碱卤水溶液的参考密度数据库

介绍了一个碱金属卤化物水溶液的参考密度数据库。溶质是由阳离子Li+、Na+、K+、Rb+、Cs+和阴离子F−、Cl−、Br−、I−组成的20种碱金属卤化物。这些电解质水溶液的实验密度数据被广泛收集和严格评估。提出了一种数据评估程序，利用支持向量回归（SVR）将实验数据集相互比较。数据评估基于与其他来源数据的一致性，而不是文献中声称的准确性。识别并删除与其他数据集存在较大偏差的数据集。拟议的参考数据库包括11个来自309篇参考文献的586个数据集的081个数据点。所选数据集之间的最大偏差不超过1%，并且对于大多数碱金属卤化物水溶液小于0.5%。SVR模型也基于参考数据库进行训练。使用高斯混合模型对数据分布进行可视化。使用Williams图分析了SVR模型的适用范围。提供了一个可执行程序，用于基于SVR模型的计算。

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来源期刊

Journal of Physical and Chemical Reference Data 化学-化学综合

CiteScore

6.90

自引率

11.60%

发文量

审稿时长

>12 weeks

期刊介绍： The Journal of Physical and Chemical Reference Data (JPCRD) is published by AIP Publishing for the U.S. Department of Commerce National Institute of Standards and Technology (NIST). The journal provides critically evaluated physical and chemical property data, fully documented as to the original sources and the criteria used for evaluation, preferably with uncertainty analysis. Critical reviews may also be included if they document a reference database, review the data situation in a field, review reference-quality measurement techniques, or review data evaluation methods.