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Automated Strategies To Identify Compounds on the Basis of GC/EI-MS and Calculated Properties

Schymanski, Emma L and Meringer, Markus and Brack, Werner (2011) Automated Strategies To Identify Compounds on the Basis of GC/EI-MS and Calculated Properties. Analytical Chemistry, 83 (3), pp. 903-912. American Chemical society (ACS). doi: 10.1021/ac102574h. ISSN 0003-2700.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/ac102574h


The identification of unknown compounds based on GC/EI-MS spectrum and structure generation techniques has been improved by combining a number of strategies into a programmed sequence. The program MOLGEN-MS is used to determine the molecular formula and incorporate substructural information to generate all structures matching the mass spectral information. Mass spectral fragments are then predicted for each structure and compared with the experimental spectrum using a match value. Additional data are then calculated automatically for each candidate to allow exclusion of candidates that did not match other analytical information. The effectiveness of these “exclusion criteria”, as well as the programming sequence, was tested using a case study of 29 isomers of formula C12H10O2. The default classifier precision resulted in the generation of too many structures in some cases, which was improved by up to several orders of magnitude by including additional classifiers or restrictions. Combining this with the exclusion of candidates based on a Lee retention index/boiling point correlation, octanol−water partitioning coefficients, steric energies, and finally spectral match values limited the number of candidate structures further from over 1 billion without any restrictions down to less than 6 structures in 10 cases and below 35 in all but 3 cases. This method can be used in the absence of matching database spectra and brings unknown identification based on MS interpretation and structure generation techniques a step closer to practical reality.

Item URL in elib:https://elib.dlr.de/69066/
Document Type:Article
Title:Automated Strategies To Identify Compounds on the Basis of GC/EI-MS and Calculated Properties
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Schymanski, Emma LHelmholtz-Zentrum für Umweltforschung (UFZ)UNSPECIFIED
Meringer, MarkusInstitut für Methodik der Fernerkundung (IMF), Deutsches Zentrum für Luft- und Raumfahrt (DLR)UNSPECIFIED
Brack, WernerHelmholtz-Zentrum für Umweltforschung (UFZ)UNSPECIFIED
Date:1 February 2011
Journal or Publication Title:Analytical Chemistry
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In ISI Web of Science:Yes
DOI :10.1021/ac102574h
Page Range:pp. 903-912
EditorsEmailEditor's ORCID iD
Publisher:American Chemical society (ACS)
Keywords:Mass Spectrometry, Constitutional Isomers, Structure Generation, Calculated Properties
HGF - Research field:other
HGF - Program:other
HGF - Program Themes:other
DLR - Research area:no assignment
DLR - Program:no assignment
DLR - Research theme (Project):no assignment
Location: Oberpfaffenhofen
Institutes and Institutions:Remote Sensing Technology Institute > Atmospheric Processors
Deposited By: Meringer, Dr.rer.nat. Markus
Deposited On:25 Feb 2011 10:20
Last Modified:08 Mar 2018 18:46

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