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

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

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

Kurzfassung

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.

Dokumentart:Zeitschriftenbeitrag
Titel:Matching structures to mass spectra using fragmentation patterns: are the results as good as they look?
Autoren:
AutorenInstitution oder E-Mail-Adresse der Autoren
Schymanski, Emma LNICHT SPEZIFIZIERT
Meringer, MarkusNICHT SPEZIFIZIERT
Brack, WernerNICHT SPEZIFIZIERT
Datum:2009
Erschienen in:Analytical Chemistry
Referierte Publikation:Ja
In Open Access:Nein
In SCOPUS:Ja
In ISI Web of Science:Ja
Band:81
Seitenbereich:Seiten 3608-3617
ISSN:1520-6882
Status:veröffentlicht
Stichwörter:Mass Spectrometry, Constitutional Isomers, Molecular Structure Elucidation
HGF - Forschungsbereich:keine Zuordnung
HGF - Programm:keine Zuordnung
HGF - Programmthema:keine Zuordnung
DLR - Schwerpunkt:keine Zuordnung
DLR - Forschungsgebiet:keine Zuordnung
DLR - Teilgebiet (Projekt, Vorhaben):anderes
Standort: Oberpfaffenhofen
Institute & Einrichtungen:Institut für Methodik der Fernerkundung > Atmosphärenprozessoren
Hinterlegt von: Dr.rer.nat. Markus Meringer
Hinterlegt am:07 Jul 2009 10:32
Letzte Änderung:07 Feb 2013 20:36

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