A novel application to determine stability constants from supramolecular titration experiments is presented. The focus lies on NMR titration and ITC experiments for pure 1 : 1 systems, as well as mixed 2 : 1/1 : 1, 1 : 1/1 : 2 and 2 : 1/1 : 1/1 : 2 systems. SupraFit provides global and local fitting and a global search tool. Statistical methods are implemented and can be applied to analyse the results of nonlinear regression. Monte Carlo simulations, combined with the percentile methods and F‐Test approaches to calculate confidence intervals are supported. The implemented statistical approaches are illustrated and discussed on model functions. All methods are accessible through an intuitive user interface, providing charts for all (kind of) data produced. SupraFit is written in C++, using the Qt Toolkit for the Graphical User Interface (GUI) and the Eigen library for nonlinear regression and is released under the GNU Public License (GPL).

Complexes formed between methyl α-d-glucopyranoside and an artificial receptor represent a valuable source of information about the basic molecular features of carbohydrate recognition.

A novel application to determine stability constants from supramolecular titration experiments is presented. The focus lies on NMR titration and ITC experiments for pure 1:1 systems, as well as mixed 2:1/1:1, 1:1/1:2 and 2:1/1:1/1:2 systems. SupraFit provides global and local fitting and a global search tool. Statistical methods are implemented and can be applied to analyse the results of nonlinear regression. Monte Carlo simulations, combined with the percentile methods and F-Test approaches to calculate confidence intervals are supported. The implemented statistical approaches are illustrated and discussed on model functions. All methods are accessible through an intuitive user interface, providing charts for all (kind of) data produced. SupraFit is written in C++, using the Qt Toolkit for the Graphical User Interface (GUI) and the Eigen library for nonlinear regression and is released under the GNU Public License (GPL).

The application of Monte Carlo simulation and resampling techniques to analyse possible binding stoichiometries in NMR titration experiments is presented. Four simulated NMR titration experiments having complex species with 1:1, 2:1 and 1:2 stoichiometries were each analysed using a 1:1, 2:1/1:1, 1:1/1:2 and a 2:1/1:1/1:2 model as implemented in SupraFit. Each best-fit model was inspected using Monte Carlo simulation (MC), Cross Validation (CV) and a new protocol termed Reduction Analysis (RA). The results of the statistical post-processes were used to calculate characteristic descriptors that are the base of the judgment for both, the models and individual stability constants. The results indicate promising approaches to correctly identify 1:1, 2:1/1:1 and 1:1/1:2 models, however with some limitations in case of the 2:1/1:1/1:2 model. All simulations and post-processing protocols were performed with the newly presented SupraFit.

A novel application to determine stability constants from supramolecular titration experiments is presented. The focus lies on NMR titration and ITC experiments for pure 1:1 systems, as well as mixed 2:1/1:1, 1:1/1:2 and 2:1/1:1/1:2 systems. SupraFit provides global and local fitting and a global search tool. Statistical methods are implemented and can be applied to analyse the results of nonlinear regression. Monte Carlo simulations, combined with the percentile methods and F-Test approaches to calculate confidence intervals are supported. The implemented statistical approaches are illustrated and discussed on model functions. All methods are accessible through an intuitive user interface, providing charts for all (kind of) data produced. SupraFit is written in C++, using the Qt Toolkit for the Graphical User Interface (GUI) and the Eigen library for nonlinear regression and is released under the GNU Public License (GPL).