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

Chemical Engineering

Mass Spectrometry & Purification Techniques

Author(s): Drahos L, Vkey K

Abstract Share this page

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, three collision models are used: long-lived collision complexes, partially inelastic collisions and partially inelastic collisions with cooling. The latter type has been developed here, and is capable of accounting for cooling effects occurring in collision cascades. Descriptions of photon absorption and emission are well known in principle, and these are also taken into account, in addition to changes in kinetic energy due to external (electric) fields. These changes in the system occur simultaneously, and are described by master equations (a set of differential equations). The usual form of the master equation (taking into account reactions and collisional excitation) was extended to consider also radiative energy transfer, kinetic energy changes, energy partitioning and ion loss collisions. Initial results show that close to experimental accuracy can be obtained with MassKinetics, using few or no adjustable parameters. The model/program can be used to model almost all types of mass spectrometric experiments (e.g. MIKE, CID, SORI and resonant excitation). Note that it was designed for mass spectrometric applications, but can also be used to study reaction kinetics in other non-equilibrium systems. Copyright 2001 John Wiley & Sons, Ltd. This article was published in J Mass Spectrom and referenced in Mass Spectrometry & Purification Techniques

Relevant Expert PPTs

Relevant Speaker PPTs

Recommended Conferences

Relevant Topics

Peer Reviewed Journals
 
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
 
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

Agri, Food, Aqua and Veterinary Science Journals

Dr. Krish

agrifoodaquavet@omicsonline.com

1-702-714-7001 Extn: 9040

Clinical and Biochemistry Journals

Datta A

clinical_biochem@omicsonline.com

1-702-714-7001Extn: 9037

Business & Management Journals

Ronald

business@omicsonline.com

1-702-714-7001Extn: 9042

Chemical Engineering and Chemistry Journals

Gabriel Shaw

chemicaleng_chemistry@omicsonline.com

1-702-714-7001 Extn: 9040

Earth & Environmental Sciences

Katie Wilson

environmentalsci@omicsonline.com

1-702-714-7001Extn: 9042

Engineering Journals

James Franklin

engineering@omicsonline.com

1-702-714-7001Extn: 9042

General Science and Health care Journals

Andrea Jason

generalsci_healthcare@omicsonline.com

1-702-714-7001Extn: 9043

Genetics and Molecular Biology Journals

Anna Melissa

genetics_molbio@omicsonline.com

1-702-714-7001 Extn: 9006

Immunology & Microbiology Journals

David Gorantl

immuno_microbio@omicsonline.com

1-702-714-7001Extn: 9014

Informatics Journals

Stephanie Skinner

omics@omicsonline.com

1-702-714-7001Extn: 9039

Material Sciences Journals

Rachle Green

materialsci@omicsonline.com

1-702-714-7001Extn: 9039

Mathematics and Physics Journals

Jim Willison

mathematics_physics@omicsonline.com

1-702-714-7001 Extn: 9042

Medical Journals

Nimmi Anna

medical@omicsonline.com

1-702-714-7001 Extn: 9038

Neuroscience & Psychology Journals

Nathan T

neuro_psychology@omicsonline.com

1-702-714-7001Extn: 9041

Pharmaceutical Sciences Journals

John Behannon

pharma@omicsonline.com

1-702-714-7001Extn: 9007

Social & Political Science Journals

Steve Harry

social_politicalsci@omicsonline.com

1-702-714-7001 Extn: 9042

 
© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version