Rdisop

Rdisop is a software tool for determining the sum formula of a metabolite based on its mass and natural isotope distribution obtained from high-resolution mass spectrometry data. The tool takes the measured isotope pattern as input and identifies the molecules that best match this pattern. Rdisop is computationally efficient and has shown promising results on experimental data, correctly identifying sum formulas for over 90% of molecules with masses up to 1000 Da when using orthogonal time-of-flight mass spectrometry. By determining the sum formula, Rdisop helps reduce the possible structures of an unknown metabolite to a more manageable set, a crucial step in the identification process. This tool contributes to the characterization of unknown metabolites, essential for understanding their roles in cellular processes.