KINONE: a new software for the kinetic modelling of spectroscopic, calorimetric and concentration data

On this poster, we present the new software Kinone dedicated to the kinetic modelling of spectroscopic, calorimetric and concentration data in homoge-neous liquid phase. Its capabilities will be demonstrated using some selected kinetic problems. Kinone is organised in two modules connected to a user-friendly interface with comprehensive graphical output. The first module is a model-based (hard-modelling) unit that can be used in Simulation or Fitting mode and under various experimental conditions such as batch and semi-batch (inlets/outlets), as well as isothermal and non-isothermal conditions. This module can simultaneously handle several ki-netic models. This makes Kinone particularly suitable for automatic model screening. In Fitting mode, multiple objective functions as well as various kinetic and experimental parameters can be fitted by a non-linear gradient-based method. Pure component spectra (absorptivities) and reaction enthal-pies are calculated without any calibration. If some of these spectra and en-thalpies are independently known, they can also be incorporated into the analysis. Kinone also allows the simultaneous local or global analysis of multiple data sets by defining appropriate groups. The second module is a model-free (soft-modelling) unit that helps identify-ing the number of reactive species and elaborating plausible kinetic model candidates. It relies on methods such as PCA, EFA and MCR-ALS. Kinone will be available for download free of charge as a Matlab package or as an executable file from www.sust-chem.ethz.ch/downloads