MassKinetics: a theoretical model of mass spectra incorporating physical processes, reaction kinetics and mathematical descriptions

Journal of Mass Spectrometry : JMS
L Drahos, Károly Vékey

Abstract

A theoretical framework and an accompanying computer program (MassKinetics, www.chemres.hu/ms/ masskinetics) is developed for describing reaction kinetics under statistical, but non-equilibrium, conditions, i.e. those applying to mass spectrometry. In this model all the important physical processes influencing product distributions are considered: reactions, including the effects of acceleration, collisions and photon exchange. These processes occur simultaneously and are taken into account by the master equation approach. The system is described by (independent) product, kinetic energy and internal energy distributions, and the time development of these distributions is studied using transition probability functions. The product distribution at the end of the experiment corresponds to the mass spectrum. Individual elements in this scheme are mostly well known: internal energy-dependent reaction rates are calculated by transition state theory (RRK or RRKM formalisms). In the course of collisions, energy transfer and other processes may occur (the latter usually resulting in the 'loss' of ion signal). Collisions are characterized by their probability and by energy transfer in a single collision. To describe single collisions, th...Continue Reading

References

Dec 10, 1999·Journal of Mass Spectrometry : JMS·L DrahosK Vekey
Sep 28, 2000·Journal of Mass Spectrometry : JMS·A K Shukla, J H Futrell
Oct 30, 1996·Journal of the American Chemical Society·W D PriceE R Williams
Aug 1, 1952·Proceedings of the National Academy of Sciences of the United States of America·H M RosenstockH Eyring
Nov 1, 1993·Journal of the American Society for Mass Spectrometry·P ThibaultK B Tomer
Sep 1, 1992·Journal of the American Society for Mass Spectrometry·S A McLuckey

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Citations

Nov 3, 2004·Journal of the American Society for Mass Spectrometry·Aleksey V TolmachevRichard D Smith
Oct 26, 2007·Journal of the American Society for Mass Spectrometry·Csaba PeltzKároly Vékey
Jul 21, 2009·Journal of the American Society for Mass Spectrometry·Tzipporah M KerteszDavid F Grant
Nov 3, 2009·Journal of the American Society for Mass Spectrometry·Konstantin V BarylyukRenato Zenobi
Jun 12, 2002·Journal of the American Society for Mass Spectrometry·Yanan PengR Graham Cooks
May 22, 2002·Journal of the American Society for Mass Spectrometry·Kent M Ervin
Aug 27, 2013·Accounts of Chemical Research·Arron B WolkMark A Johnson
Dec 16, 2011·The Journal of Chemical Physics·Sandra M LangEwald Janssens
Dec 8, 2004·Journal of Mass Spectrometry : JMS·Jessie Naban-MailletJean-Claude Tabet
Nov 5, 2003·Journal of Mass Spectrometry : JMS·László Drahos, Károly Vékey
Aug 19, 2004·Mass Spectrometry Reviews·Valérie Gabelica, Edwin De Pauw
Mar 28, 2009·Mass Spectrometry Reviews·Paul M Mayer, Clement Poon
Sep 2, 2009·Journal of Mass Spectrometry : JMS·Eduardo A Solano Espinoza, Wilmer E Vallejo Narváez
Sep 15, 2011·Journal of Mass Spectrometry : JMS·Marko Rožman
Jul 30, 2010·Mass Spectrometry Reviews·Judit SztárayKároly Vékey
Sep 28, 2010·Journal of Mass Spectrometry : JMS·Bálint SztárayTomas Baer
Feb 5, 2013·Journal of Mass Spectrometry : JMS·Farid IchouJean-Claude Tabet
Jul 14, 2010·Journal of Mass Spectrometry : JMS·Eduardo A Solano Espinoza, Wilmer E Vallejo Narváez
Apr 10, 2010·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sandra M LangUzi Landman
Sep 10, 2015·Chemistry : a European Journal·Ewald JanssensPeter Lievens
Feb 17, 2015·The Journal of Physical Chemistry. a·Wilmer E Vallejo Narváez, Tomás Rocha-Rinza
Jan 17, 2015·The Journal of Chemical Physics·Weizhan XiaoLiusi Sheng
May 4, 2016·The Journal of Physical Chemistry. a·Christoph Alexander Bauer, Stefan Grimme
Jul 3, 2003·Mass Spectrometry Reviews·Julia Laskin, Jean H Futrell
Nov 1, 2016·Journal of Computational Chemistry·Yosuke SumiyaSatoshi Maeda
Jun 8, 2001·Journal of Mass Spectrometry : JMS

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