Akaike's Information Criterion for Stoichiometry Inference of Supramolecular Complexes

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.

Automated summary

In this study, an information-theoretic approach called Akaike's information criterion is introduced to determine the stoichiometry of host-guest complexes. Several test cases with unique cylindrical hosts were examined to demonstrate the applicability of this method. Akaike's information criterion is proposed as a useful alternative to the Job plot for selecting the best model of host-guest complexes.