Multivariate Curve Resolution with Alternating Least Squares (MCR-ALS) was for the first time successfully used to evaluate an intricate photophysical behavior, where deprotonation on the electronic ground state (S 0 ), intra and intermolecular proton transfer processes (ESPT and ESIPT) on the electronic excited state (S 1 ) can simultaneously be presented. In this sense, the organic dye 2-(2′-hydroxyphenyl)benzothiazole (HBT) was used as a proof-of-concept model, where MCR-ALS showed to be a powerful tool for discriminate chemical reactions that occur concomitantly on different potential energy surfaces, which include photochemical reactions. As a result, the chemometric method showed to be a straightforward approach for the determination of the acidic strengths of those equilibria were estimated as 8.61 and 1.11 to hydroxyl deprotonation on electronic ground and excited states, respectively.

中文翻译：

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使用激发-发射荧光矩阵 (EEM) 和交替最小二乘法 (MCR-ALS) 的多变量曲线分辨率评估质子转移染料的电子基和激发态的酸性强度

具有交替最小二乘法的多元曲线分辨率 (MCR-ALS) 首次成功用于评估复杂的光物理行为，其中电子基态 (S 0 ) 上的去质子化、分子内和分子间质子转移过程 (ESPT 和 ESIPT)可以同时呈现电子激发态（S 1 ）。从这个意义上说，有机染料 2-(2'-羟基苯基)苯并噻唑 (HBT) 被用作概念验证模型，其中 MCR-ALS 被证明是区分在不同电位下同时发生的化学反应的有力工具能量表面，包括光化学反应。结果，化学计量学方法被证明是确定这些平衡的酸强度的直接方法，估计为 8.61 和 1。