Extracting cluster distributions from mass spectra: IsotopeFit

[Display omitted] •Software for the evaluation of charged clusters is presented.•Simple and complete extraction of cluster size distributions of all possible cluster series.•Analysis of overlapping isotopic patterns in complex mass spectra.•Freely available under a BSD license. The availability of high resolution mass spectrometry in the study of atomic and molecular clusters opens up challenges for the interpretation of the data. In complex systems each resolved mass peak may contain contributions from multiple species because of the isotope structure of constituent elements and because a multitude of different types of clusters with different compositions are present. A computational procedure which can help to identify a specific cluster from this complex dataset and quantify its relative abundance would be extremely helpful to many who work in this field. Here some new software designed for this purpose, known as IsotopeFit, is described.