Iterated reaction graphs: Simulating complex Maillard reaction pathways

This study investigates a new method of simulating a complex chemical syste m including feedback loops and parallel reactions. The practical purpose of this approach is to model the actual reactions that take place in the Mail lard process, a set of food browning reactions, in sufficient detail to be able to predict the volatile composition of the Maillard products. The deve loped framework, called iterated reaction graphs, consists of two main elem ents: a soup of molecules and a reaction base of Maillard reactions. An ite rative process loops through the reaction base, taking reactants from and f eeding products back to the soup. This produces a reaction graph, with mole cules as nodes and reactions as arcs. The iterated reaction graph is update d and validated by comparing output with the main products found by classic al gas-chromatographic/mass spectrometric analysis. To ensure a realistic o utput and convergence to desired volatiles only, the approach contains a nu mber of novel elements: rate kinetics are treated as reaction probabilities ; only a subset of the true chemistry is modeled; and the reactions are blo cked into groups.