The resulting logistic regression model with a decision boundary of 50%, along with statistical model performance metrics and selected validation predictions, is shown in Figure . The model provides satisfactory levels of accuracy, precision, and f1 score for the training set while maintaining robust performance on the validation set. The coefficients and parameters of the logistic regression model, namely NMRC1 max (the maximum value of the NMR shift of the carbonyl carbon of the acid) and the %Vbur min (the minimum buried volume of the acid substituent at 6.5 Å from the -carbon) provide useful insights into the influence of the carboxylic acid co-ligand on the reaction outcome.