Musketeer: a software tool for the analysis of titration data

Area of Science:

• Biochemistry
• Chemical Physics
• Molecular Biology

Background:

• Accurate analysis of titration data is crucial for understanding molecular interactions.
• Existing software may lack flexibility for complex binding equilibria or diverse data sources.

Purpose of the Study:

• To introduce Musketeer, a versatile open-source software for analyzing spectroscopic titration data.
• To demonstrate its utility in characterizing supramolecular and biomolecular systems.

Main Methods:

• Developed a cross-platform graphical interface for data import from UV-Vis, fluorescence, and NMR spectrometers, and spreadsheets.
• Implemented a fast algorithm for equilibrium constant determination in simple and complex binding scenarios.
• Included tools for selecting the best binding isotherm model for experimental data.

Main Results:

• Musketeer successfully analyzes diverse titration data, including systems with multiple spectroscopically active species and competitive binding.
• The software facilitates the study of denaturation experiments and optimization of reactant concentrations.
• It provides robust model selection capabilities for accurate data interpretation.

Conclusions:

• Musketeer offers a powerful and accessible solution for quantitative analysis of titration experiments.
• Its flexibility and comprehensive features support advanced research in supramolecular and biomolecular sciences.
• The open-source nature promotes wider adoption and development in the scientific community.