Fig. 8: Development of a model for sooting tendency based on fast BDE calculation.

a Overview of the QSPR approach. ALFABET predictions are used to determine a molecules weakest bond, which identifies the radicals used as features in the QSPR. b Results of the QSPR model under leave-one-out cross-validation. The model achieves a superior accuracy to a previous group-contribution method. c Confirmation of the predictions for molecules larger than those included in the training set.