github.com/daniilS/Musketeer ↗

About daniilS/Musketeer

Musketeer is a software tool for analyzing and fitting data from titration experiments, commonly used in chemistry research to study molecular interactions and binding equilibria. The application provides a user-friendly graphical interface where researchers can load spectroscopic data from various sources—including files from UV-Vis spectrometers and NMR instruments—and then define mathematical models to describe the chemical equilibria and complexes present in their system. Users specify experimental conditions, equilibrium constants, and which molecular species contribute to observed signals, then run a fitting algorithm to extract parameters and visualize results.

The tool supports flexible model specification across multiple dimensions: users can define which compounds form complexes, constrain equilibrium constants based on chemical principles, specify whether reactions occur under fast or slow exchange conditions, and incorporate constraints like non-negativity for UV-Vis spectra. After fitting, Musketeer displays the quality of fit, calculated speciation diagrams, and extracted equilibrium constants, with options to save results as shareable project files or export plots as images. The application is written in Python and distributed as native installers for Windows and macOS, as well as via pip for any platform with Python installed.