Global analysis for pD-variation NMR titration of organic electrolyte complexes

ABSTRACT This is an addendum to our preceding article, ‘NMR pD-variation method to determine the proper stabilities of organic electrolyte complexes: case of histidine complexes with a cyclophane acid’ Supramolecular Chemistry https://doi.org/10.1080/10610278.2022.2134017, which proposes that the species distribution of complexes between organic electrolytes is determined by observing the pD dependence of NMR signals for a mixture of the reactants; the species distribution can be replotted in a pH scale. This addendum demonstrates that the process of data analysis is simplified even more reliably by employing a global fitting method in place of a local, successive method used previously; comparative evaluation was made using Excel® spreadsheets appended. The straightforward global analysis will facilitate the practice of pD-variation NMR titration. The application range is potentially extendable by the use of 13C NMR, which overcomes some weak points of the 1H NMR method. Grapical abstract