Extracting cluster distributions from mass spectra: IsotopeFit

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 eleme...

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Detalles Bibliográficos
Autores principales: Ralser, Stefan, Postler, Johannes, Harnisch, Martina, Ellis, Andrew M., Scheier, Paul
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4461193/
https://www.ncbi.nlm.nih.gov/pubmed/26109907
http://dx.doi.org/10.1016/j.ijms.2015.01.004
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author Ralser, Stefan
Postler, Johannes
Harnisch, Martina
Ellis, Andrew M.
Scheier, Paul
author_facet Ralser, Stefan
Postler, Johannes
Harnisch, Martina
Ellis, Andrew M.
Scheier, Paul
author_sort Ralser, Stefan
collection PubMed
description 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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spelling pubmed-44611932015-06-22 Extracting cluster distributions from mass spectra: IsotopeFit Ralser, Stefan Postler, Johannes Harnisch, Martina Ellis, Andrew M. Scheier, Paul Int J Mass Spectrom Article 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. Elsevier 2015-03-15 /pmc/articles/PMC4461193/ /pubmed/26109907 http://dx.doi.org/10.1016/j.ijms.2015.01.004 Text en © 2015 The Authors http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Ralser, Stefan
Postler, Johannes
Harnisch, Martina
Ellis, Andrew M.
Scheier, Paul
Extracting cluster distributions from mass spectra: IsotopeFit
title Extracting cluster distributions from mass spectra: IsotopeFit
title_full Extracting cluster distributions from mass spectra: IsotopeFit
title_fullStr Extracting cluster distributions from mass spectra: IsotopeFit
title_full_unstemmed Extracting cluster distributions from mass spectra: IsotopeFit
title_short Extracting cluster distributions from mass spectra: IsotopeFit
title_sort extracting cluster distributions from mass spectra: isotopefit
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4461193/
https://www.ncbi.nlm.nih.gov/pubmed/26109907
http://dx.doi.org/10.1016/j.ijms.2015.01.004
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AT scheierpaul extractingclusterdistributionsfrommassspectraisotopefit

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