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Matching structures to mass spectra using fragmentation patterns: are the results as good as they look?

Schymanski, Emma L and Meringer, Markus and Brack, Werner (2009) Matching structures to mass spectra using fragmentation patterns: are the results as good as they look? Analytical Chemistry, 81 (9), pp. 3608-3617. ISSN 1520-6882.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/ac802715e


Three programs were assessed for their ability to predict mass spectral fragmentation patterns for all constitutional isomers of an experimental low-resolution electron impact mass spectrum (EI-MS), given the molecular formula, and use this information to identify the "correct structure". MOLGEN 3.5 was used to generate the structures, while all spectra were extracted from the NIST database. The commercial programs Mass Frontier and ACD MS Manager, as well as MOLGEN-MSF (developed by the University of Bayreuth) were used to generate mass spectral fragments. MOLGEN-MSF was used to generate "match values" to compare the different programs and their ability to identify the "correct structure". Although high match values could be achieved with certain settings, the ranking of the correct structure relative to other constitutional isomers was not significantly better than the results published previously and in some cases significantly worse. Furthermore, all programs showed bias toward specific structures, which changed significantly with minor changes to the program settings. Thus, advances in mass spectral fragment prediction have not necessarily improved computer aided structure elucidation (CASE) from EI-MS and indicate that caution must be used when confirming the identity of a compound only based on the match between its predicted fragments and the mass spectrum.

Document Type:Article
Title:Matching structures to mass spectra using fragmentation patterns: are the results as good as they look?
AuthorsInstitution or Email of Authors
Schymanski, Emma LUNSPECIFIED
Meringer, MarkusUNSPECIFIED
Journal or Publication Title:Analytical Chemistry
Refereed publication:Yes
In Open Access:No
In ISI Web of Science:Yes
Page Range:pp. 3608-3617
Keywords:Mass Spectrometry, Constitutional Isomers, Molecular Structure Elucidation
HGF - Research field:other
HGF - Program:other
HGF - Program Themes:other
DLR - Research area:no assignement
DLR - Program:no assignment
DLR - Research theme (Project):other
Location: Oberpfaffenhofen
Institutes and Institutions:Remote Sensing Technology Institute > Atmospheric Processors
Deposited By: Dr.rer.nat. Markus Meringer
Deposited On:07 Jul 2009 10:32
Last Modified:07 Feb 2013 20:36

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