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. ISSN 0340-6253.
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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.
|Title:||MS/MS Data Improves Automated Determination of Molecular Formulas by Mass Spectrometry|
|Journal or Publication Title:||MATCH Communications in Mathematical and in Computer Chemistry|
|In Open Access:||No|
|In ISI Web of Science:||Yes|
|Page Range:||pp. 259-290|
|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 assignement|
|DLR - Research theme (Project):||R -- no assignement|
|Institutes and Institutions:||Remote Sensing Technology Institute > Atmospheric Processors|
|Deposited By:||Dr.rer.nat. Markus Meringer|
|Deposited On:||28 Nov 2011 07:23|
|Last Modified:||05 Mar 2013 11:33|
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