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Fig. 5 | Journal of Cheminformatics

Fig. 5

From: A numerical compass for experiment design in chemical kinetics and molecular property estimation

Fig. 5

Constraint potential maps for the kinetic parameters A \(k_{\text {SLR}}\) and C \(D_{\text {b,OL}}\) obtained with KM-SUB. The gray box outlines conditions for feasible experiments. Black crosses represent the experimental parameter sets of the seven real experiments that are used for the initial acquisition of the fit ensemble. The purple crosses represent the parameter constraint potential maxima with satisfied experimental constraint conditions. The suggested experimental conditions are used to obtain synthetic experimental data by evaluating KM-SUB for the best fit in the KM-SUB fit ensemble. Frequency distributions of five kinetic parameters are shown and highlighted for B \(k_{\text {SLR}}\) and D \(D_{\text {b,OL}}\) in the KM-SUB fit ensemble before (blue) and after (red) fit filtering with acceptance threshold \(\theta =\) 0.0105. Blue and red dotted lines and arrows visualize the 5-95 percentile range of each distribution

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