Akaike's Information Criterion for Stoichiometry Inference of Supramolecular Complexes
Akaike's Information Criterion for Stoichiometry Inference of Supramolecular Complexes
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DOI：
10.1002/anie.202219059
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发表时间：
2023-02-23
影响因子：
16.6
通讯作者：
Isobe, Hiroyuki
中科院分区：
文献类型：
--
作者：
Ikemoto, Koki;Takahashi, Kanato;Isobe, Hiroyuki
“我们如何决定主客体复合物的化学计量？“这个问题早在1928年第一次报道约伯阴谋以来就已经得到了回答。然而，由于约伯情节在2016年被声称具有误导性，这个问题再次成为一个悬而未决的问题，并要求重新调查。介绍了一种基于信息论的方法，即赤池信息准则（Akaike's information criterion），用于选择主-客体复合物的最佳模型。几个测试案例与独特的圆柱形主机进行了检查，以证明信息理论方法的适用性。从而对哑铃柱复合物的热力学行为提出了合理的看法。赤池的信息标准可以是一个有用的和上级的替代统计零假设检验，这是作为一种补救措施，提出的地方工作图。
"How do we decide the stoichiometry of host-guest complexes?" This question has long been answered by the Job plot since its first report in 1928. However, as the Job plot was claimed to be misleading in 2016, the question became an open question again and called for renewed investigations. An information-theoretic approach, called Akaike's information criterion, is introduced in this study to select the best model of host-guest complexes, which can rank the models with weight of evidence. A few test cases with unique cylindrical hosts were examined to demonstrate the applicability of the information-theoretic method. Consequently, reasonable views over the thermodynamic behaviors of dumbbell-and-cylinder complexes were obtained. Akaike's information criterion can be a useful and superior alternative to statistical null hypothesis testing, which was proposed as a remedy in place of the Job plot.