Novel Method for Extracting the Spectrum of a Supramolecular Complex via a Comprehensive Approach Involving Two-Dimensional Correlation Spectroscopy, Genetic Algorithm, and Grid Searching

Autor:	An-Qi He, Zhen-Qiang Yu, Jun Song, Li-Min Yang, Yi-Zhuang Xu, Isao Noda, Yukihiro Ozaki
Rok vydání:	2022
Předmět:	Solutions Research Design Spectroscopy Fourier Transform Infrared Algorithms Protein Structure Secondary Analytical Chemistry
Zdroj:	Analytical Chemistry. 94:2348-2355
ISSN:	1520-6882 0003-2700
DOI:	10.1021/acs.analchem.1c05209
Popis:	A supramolecular complex may be formed by two solutes via a weak intermolecular interaction in a solution. The spectrum of the complex is often inundated by the spectra of the solutes that are not involved in the intermolecular interaction. Herein, a novel spectral analysis approach is proposed to retrieve the spectrum of the supramolecular complex. First, a two-dimensional (2D) asynchronous spectrum is constructed. Then, a genetic algorithm is used to obtain a heuristic spectrum of the supramolecular complex. The heuristic spectrum is a linear combination of the spectrum of the complex and the spectrum of a solute. The coefficients of the linear combination are then obtained, according to which the equilibrium constants are invariant among the sample solutions used to construct the 2D asynchronous spectrum. We have applied the approach to a supramolecular system formed by benzene and I
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3bf7d5732df463cf16814980b0dc617 https://doi.org/10.1021/acs.analchem.1c05209 Zobrazit plný text záznamu