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Extracting cluster distributions from mass spectra : IsotopeFit

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posted 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.

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Citation

International Journal of Mass Spectrometry, 2015, 379, pp. 194-199

Author affiliation

/Organisation/COLLEGE OF SCIENCE AND ENGINEERING/Department of Chemistry

Version

  • VoR (Version of Record)

Published in

International Journal of Mass Spectrometry

issn

1387-3806

Acceptance date

2015-01-19

Copyright date

2015

Available date

2016-02-17

Publisher version

http://www.sciencedirect.com/science/article/pii/S1387380615000226

Language

en

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