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Small Molecule Identification with MOLGEN and Mass Spectrometry

Meringer, Markus and Schymanski, Emma L. (2013) Small Molecule Identification with MOLGEN and Mass Spectrometry. Metabolites, 3 (2), pp. 440-462. Multidisciplinary Digital Publishing Institute (MDPI). doi: 10.3390/metabo3020440. ISSN 2218-1989.

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Official URL: http://www.mdpi.com/2218-1989/3/2/440


This paper details the MOLGEN entries for the 2012 CASMI contest for small molecule identification to demonstrate structure elucidation using structure generation approaches. Different MOLGEN programs were used for different categories, including MOLGEN–MS/MS for Category 1, MOLGEN 3.5 and 5.0 for Category 2 and MOLGEN–MS for Categories 3 and 4. A greater focus is given to Categories 1 and 2, as most CASMI participants entered these categories. The settings used and the reasons behind them are described in detail, while various evaluations are used to put these results into perspective. As one author was also an organiser of CASMI, these submissions were not part of the official CASMI competition, but this paper provides an insight into how unknown identification could be performed using structure generation approaches. The approaches are semi-automated (category dependent) and benefit greatly from user experience. Thus, the results presented and discussed here may be better than those an inexperienced user could obtain with MOLGEN programs.

Item URL in elib:https://elib.dlr.de/87832/
Document Type:Article
Title:Small Molecule Identification with MOLGEN and Mass Spectrometry
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Meringer, MarkusMarkus.Meringer (at) dlr.deUNSPECIFIED
Schymanski, Emma L.Eawag - Swiss Federal Institute of Aquatic Science and TechnologyUNSPECIFIED
Date:28 May 2013
Journal or Publication Title:Metabolites
Refereed publication:Yes
Open Access:Yes
Gold Open Access:Yes
In ISI Web of Science:Yes
DOI :10.3390/metabo3020440
Page Range:pp. 440-462
Publisher:Multidisciplinary Digital Publishing Institute (MDPI)
Keywords:CASMI; mass spectrometry; MOLGEN; MOLGEN–MS; MOLGEN–MS/MS; small molecule identification; structure generation; structure elucidation
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Earth Observation
DLR - Research area:Raumfahrt
DLR - Program:R EO - Earth Observation
DLR - Research theme (Project):R - Vorhaben Entwicklung von Atmosphärenprozessoren (old)
Location: Oberpfaffenhofen
Institutes and Institutions:Remote Sensing Technology Institute > Atmospheric Processors
Deposited By: Meringer, Dr.rer.nat. Markus
Deposited On:24 Jan 2014 14:43
Last Modified:19 Nov 2021 20:30

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