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MS/MS Data Improves Automated Determination of Molecular Formulas by Mass Spectrometry

Meringer, Markus and Reinker, S and Zhang, J and Muller, A (2011) MS/MS Data Improves Automated Determination of Molecular Formulas by Mass Spectrometry. MATCH Communications in Mathematical and in Computer Chemistry, 65 (2), pp. 259-290. University of Kragujevac. ISSN 0340-6253.

Full text not available from this repository.

Official URL: http://www.pmf.kg.ac.rs/match/electronic_versions/match65/n2/match65(2)_259-290.pdf


In theory, the molecular formula of an unknown compound can be calculated from its exact molecular mass. However, even with highly accurate modern mass spectrometers with an accuracy of 1 ppm or lower, it is generally not possible to determine the molecular formula uniquely from measurements. Intensities of isotopic peaks are typically used as additional information to narrow down possible formulas associated with a mass spectrum (MS) peak, but this is not sufficient for larger compounds. Here, we introduce a method that takes information from fragment peak masses of the MS/MS into account to improve the reliability of formula determination. Matchvalues that reflect the consistency with MS isotope peaks and MS/MS fragment patterns are computed for candidate molecular formulas. We demonstrate that these matchvalues outperform methods based on isotope peak intensities alone. In test cases with medium sized organic molecules (< 1000 u) the true molecular formula achieves the highest matchvalues using the MS/MS data.

Item URL in elib:https://elib.dlr.de/71689/
Document Type:Article
Title:MS/MS Data Improves Automated Determination of Molecular Formulas by Mass Spectrometry
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Meringer, MarkusDeutsches Zentrum für Luft- und Raumfahrt (DLR)UNSPECIFIED
Reinker, SNovartis Institutes for BioMedical Research (NIBR)UNSPECIFIED
Zhang, JNovartis Institutes for BioMedical Research (NIBR)UNSPECIFIED
Muller, ANovartis Institutes for BioMedical Research (NIBR)UNSPECIFIED
Journal or Publication Title:MATCH Communications in Mathematical and in Computer Chemistry
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In ISI Web of Science:Yes
Page Range:pp. 259-290
EditorsEmailEditor's ORCID iD
Publisher:University of Kragujevac
Keywords:Tandem MS, Orbitrap, Structure Elucidation, Algorithm, Biomarker, Natural Product
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:other
DLR - Research area:Raumfahrt
DLR - Program:R - no assignment
DLR - Research theme (Project):R - no assignment
Location: Oberpfaffenhofen
Institutes and Institutions:Remote Sensing Technology Institute > Atmospheric Processors
Deposited By: Meringer, Dr.rer.nat. Markus
Deposited On:28 Nov 2011 07:23
Last Modified:08 Mar 2018 18:46

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