Short description
Benefits at a glance
Evaluation of kinetic parameters from sparse data (e.g. GC or HPLC data collected at three temperatures only)
Application of advanced statistics (Akaike and Bayesian information criteria) for kinetic model selection and ranking.
S-shape kinetic models applied for single- or multiple reaction stages
Possibility of simulation of the reaction progress after arbitrarily chosen aging time under any temperature profile
Bootstrap method for evaluation of prediction bands particularly important for a long-term predictions based only on 20-30 experimental points
Non-linear optimization method applicable to complex multi-stage models
Sparse data at different temperatures
Thermokinetics SD (Sparse Data) Software is applied for the kinetic analysis of discontinuously collected results (e.g. HPLC) when the number of experimental points is 30 or less. For elaboration of such sparse data it is necessary to modify the kinetic analysis and apply the specific statistical approach.
Model selection based on advanced kinetic and statistical methods
For the elaboration of sparse data S-shape kinetic models are applied without limitation of the number of the reaction stages. Model selection procedure is based on Akaike and Bayesian information criteria. They determine not only which model is more likely to fit better the considered data but also quantify how much more likely.
Prediction bands provided by the Bootstrap method
Prediction of the thermal behavior based on sparse experimental points may be verified by the data collected in long-term measurements. Prediction of the change of material properties (solid lines) based on 44 experimental points collected during 252 days in a range of 30-60°C. The prediction bands marked by the Bootstrap method are displayed as dashed lines.
Prediction of Time-Temperature-Transformation (TTT) -Diagram
After determination of the best kinetic models it is possible to simulate the reaction progress with and without prediction bands after arbitrarily chosen aging time and under any temperature profiles.
Prediction of climate zones (e.g. Las Vegas) with prediction band
Prediction of the decomposition extent (with prediction bands) in the climate zone of Las Vegas (USA). Yearly temperature fluctuations are displayed in red in the top section of the graph.
