Auto-VTNA: An Automatic VTNA platform for Determination of Global Rate Equations

Abstract

The ability and desire to generate kinetic data has greatly increased in recent years, requiring more automated and quantitative methods for analysis. In this work, an automated program (Auto-VTNA) is developed, to simplify the kinetic analysis workflow. The Auto-VTNA solver allows all the reaction orders to be determined concurrently, expediting the process of kinetic analysis. Auto-VTNA performs well on noisy or sparse data sets and can handle complex reactions involving changing reaction orders. Quantitative error analysis and facile visualisation allows users to numerically justify and robustly present their findings. Auto-VTNA can be used through a free graphical user interface (GUI), requiring no coding or kinetic knowledge from the user, or can be customised and built on if required.