which results in the 95% confidence interval if α = 0.025. In SupraFit, this is realised by collecting all model parameters for each Monte Carlo step and then take α • T and (1α) • T entry of the ordered list of the corresponding parameter. More advanced percentile methods, which are available in octave or R, are not implemented, so for a smaller number of T the results differ from those obtained with the standard approach using the quantile function in octave or R. ¶ More robust methods will be implemented in future releases. Efron proposed 2000 steps as minimum for bootstrapping methods, which is taken as standard for all Monte Carlo simulations in conjunction with the percentile method. Since Monte Carlo simulations are parallelised, || it benefits from the multicore architecture of modern desktop computers. Monte Carlo results are then reported as histogram-like charts as printed in Fig. . The box represents the 95% confidence interval, the dash-dotted line the estimated parameter. The individual bins are not plotted as typical bars but rather as a line-plot. Alternatively to the variation of y calc , Thordarson proposed the variation of input data, which are the initial concentrations of host and guest molecules in case of NMR titration. This derivation can be performed alongside with standard Monte Carlo simu- ¶ See . lations. To the best of the authors knowledge confidence interval calculations have not been reported for this derivation, however percentiles can be calculated in the same way.