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The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis

Schymanski, Emma L and Meinert, Cornelia and Meringer, Markus and Brack, Werner (2008) The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis. Analytica Chimica Acta, 615 (2), pp. 136-147. ISSN 1873-4324.

Full text not available from this repository.

Official URL: http://dx.doi.org/10.1016/j.aca.2008.03.060

Abstract

Structure generation and mass spectral classifiers have been incorporated into a new method to gain further information from low-resolution GC-MS spectra and subsequently assist in the identification of toxic compounds isolated using effect-directed fractionation. The method has been developed for the case where little analytical information other than the mass spectrum is available, common, for example, in effect-directed analysis (EDA), where further interpretation of the mass spectra is necessary to gain additional information about unknown peaks in the chromatogram. Structure generation from a molecular formula alone rapidly leads to enormous numbers of structures; hence reduction of these numbers is necessary to focus identification or confirmation efforts. The mass spectral classifiers and structure generation procedure in the program MOLGEN-MS was enhanced by including additional classifier information available from the NIST05 database and incorporation of post-generation 'filtering criteria'. The presented method can reduce the number of possible structures matching a spectrum by several orders of magnitude, creating much more manageable data sets and increasing the chance of identification. Examples are presented to show how the method can be used to provide 'lines of evidence' for the identity of an unknown compound. This method is an alternative to library search of mass spectra and is especially valuable for unknowns where no clear library match is available.

Document Type:Article
Title:The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis
Authors:
AuthorsInstitution or Email of Authors
Schymanski, Emma LUNSPECIFIED
Meinert, CorneliaUNSPECIFIED
Meringer, MarkusUNSPECIFIED
Brack, WernerUNSPECIFIED
Date:2008
Journal or Publication Title:Analytica Chimica Acta
Refereed publication:Yes
In Open Access:No
In ISI Web of Science:Yes
Volume:615
Page Range:pp. 136-147
ISSN:1873-4324
Status:Published
Keywords:Effect-Directed Analysis, Structure Generation, Mass Spectral Classifiers, Confirmation, MODELKEY
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:02 Nov 2009 16:14

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