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Extracting cluster distributions from mass spectra : IsotopeFit
journal contributionposted on 2016-02-17, 11:36 authored by S. Ralser, J. Postler, M. Harnisch, Andrew Michael Ellis, P. Scheier
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.
CitationInternational Journal of Mass Spectrometry, 2015, 379, pp. 194-199
Author affiliation/Organisation/COLLEGE OF SCIENCE AND ENGINEERING/Department of Chemistry
- VoR (Version of Record)