Transforming data into knowledge—Process Informatics for combustion chemistry

The present frontier of combustion chemistry is the development of predictive reaction models, namely, chemical kinetics models capable of accurate numerical predictions with quantifiable uncertainties. While the usual factors like deficient knowledge of reaction pathways and insufficient accuracy of individual measurements and/or theoretical calculations impede progress, the key obstacle is the inconsistency of accumulating data and proliferating reaction mechanisms. Process Informatics introduces a new paradigm. It relies on three major components: proper organization of scientific data, availability of scientific tools for analysis and processing of these data, and engagement of the entire scientific community in the data collection and analysis. The proper infrastructure will enable a new form of scientific method by considering the entire content of information available, assessing and assuring mutual scientific consistency of the data, rigorously assessing data uncertainty, identifying problems with the available data, evaluating model predictability, suggesting new experimental and theoretical work with the highest possible impact, reaching community consensus, and merging the assembled data into new knowledge.