elib
DLR-Header
DLR-Logo -> http://www.dlr.de
DLR Portal Home | Impressum | Kontakt | English
Schriftgröße: [-] Text [+]

Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties.

Schymanski, Emma L. und Gallampois, Christine M. J. und Krauss, Martin und Meringer, Markus und Neumann, Steffen und Schulze, Tobias und Wolf, Sebastian und Brack, Werner (2012) Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties. Analytical Chemistry, 84 (7), Seiten 3287-3295. American Chemical Society. DOI: 10.1021/ac203471y. ISSN 0003-2700.

Dieses Archiv kann nicht den gesamten Text zur Verfügung stellen.

Offizielle URL: http://pubs.acs.org/doi/abs/10.1021/ac203471y

Kurzfassung

This article explores consensus structure elucidation on the basis of GC/EI-MS, structure generation, and calculated properties for unknown compounds. Candidate structures were generated using the molecular formula and substructure information obtained from GC/EI-MS spectra. Calculated properties were then used to score candidates according to a consensus approach, rather than filtering or exclusion. Two mass spectral match calculations (MOLGEN-MS and MetFrag), retention behavior (Lee retention index/boiling point correlation, NIST Kovat's retention index), octanol-water partitioning behavior (log K(ow)), and finally steric energy calculations were used to select candidates. A simple consensus scoring function was developed and tested on two unknown spectra detected in a mutagenic subfraction of a water sample from the Elbe River using GC/EI-MS. The top candidates proposed using the consensus scoring technique were purchased and confirmed analytically using GC/EI-MS and LC/MS/MS. Although the compounds identified were not responsible for the sample mutagenicity, the structure-generation-based identification for GC/EI-MS using calculated properties and consensus scoring was demonstrated to be applicable to real-world unknowns and suggests that the development of a similar strategy for multidimensional high-resolution MS could improve the outcomes of environmental and metabolomics studies.

Dokumentart:Zeitschriftenbeitrag
Titel:Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties.
Autoren:
AutorenInstitution oder E-Mail-Adresse der Autoren
Schymanski, Emma L.Eawag - Swiss Federal Institute of Aquatic Science and Technology
Gallampois, Christine M. J. Faculty of Health Science, Linköping University
Krauss, MartinUFZ - Helmholtz Centre for Environmental Research
Meringer, MarkusDLR - German Aerospace Centre
Neumann, SteffenIPB - Leibniz Institute of Plant Biochemistry
Schulze, TobiasUFZ - Helmholtz Centre for Environmental Research
Wolf, SebastianIPB - Leibniz Institute of Plant Biochemistry
Brack, WernerUFZ - Helmholtz Centre for Environmental Research
Datum:3 April 2012
Erschienen in:Analytical Chemistry
Referierte Publikation:Ja
In Open Access:Nein
In SCOPUS:Ja
In ISI Web of Science:Ja
Band:84
DOI :10.1021/ac203471y
Seitenbereich:Seiten 3287-3295
Verlag:American Chemical Society
ISSN:0003-2700
Status:veröffentlicht
Stichwörter:Effect-Directed Analysis, Mass Spectrometry, Structure Generation, Identification of Unknowns, Gas Chromatography, In Silico Fragmentation
HGF - Forschungsbereich:Luftfahrt, Raumfahrt und Verkehr
HGF - Programm:Raumfahrt
HGF - Programmthema:keine Zuordnung
DLR - Schwerpunkt:Raumfahrt
DLR - Forschungsgebiet:R - keine Zuordnung
DLR - Teilgebiet (Projekt, Vorhaben):R -- keine Zuordnung
Standort: Oberpfaffenhofen
Institute & Einrichtungen:Institut für Methodik der Fernerkundung > Atmosphärenprozessoren
Hinterlegt von: Dr.rer.nat. Markus Meringer
Hinterlegt am:29 Mai 2012 07:25
Letzte Änderung:19 Dez 2013 17:33

Nur für Mitarbeiter des Archivs: Kontrollseite des Eintrags

Blättern
Suchen
Hilfe & Kontakt
Informationen
electronic library verwendet EPrints 3.3.12
Copyright © 2008-2013 Deutsches Zentrum für Luft- und Raumfahrt (DLR). Alle Rechte vorbehalten.