Analytical and Bioanalytical Chemistry

, Volume 400, Issue 8, pp 2641–2648

Quality evaluation of tandem mass spectral libraries

  • Herbert Oberacher
  • Wolfgang Weinmann
  • Sebastian Dresen
Original Paper

DOI: 10.1007/s00216-010-4598-3

Cite this article as:
Oberacher, H., Weinmann, W. & Dresen, S. Anal Bioanal Chem (2011) 400: 2641. doi:10.1007/s00216-010-4598-3

Abstract

Tandem mass spectral libraries are gaining more and more importance for the identification of unknowns in different fields of research, including metabolomics, forensics, toxicology, and environmental analysis. Particularly, the recent invention of reliable, robust, and transferable libraries has increased the general acceptance of these tools. Herein, we report on results obtained from thorough evaluation of the match reliabilities of two tandem mass spectral libraries: the MSforID library established by the Oberacher group in Innsbruck and the Weinmann library established by the Weinmann group in Freiburg. Three different experiments were performed: (1) Spectra of the libraries were searched against their corresponding library after excluding either this single compound-specific spectrum or all compound-specific spectra prior to searching; (2) the libraries were searched against each other using either library as reference set or sample set; (3) spectra acquired on different mass spectrometric instruments were matched to both libraries. Almost 13,000 tandem mass spectra were included in this study. The MSforID search algorithm was used for spectral matching. Statistical evaluation of the library search results revealed that principally both libraries enable the sensitive and specific identification of compounds. Due to higher mass accuracy of the QqTOF compared with the QTrap instrument, matches to the MSforID library were more reliable when comparing spectra with both libraries. Furthermore, only the MSforID library was shown to be efficiently transferable to different kinds of tandem mass spectrometers, including “tandem-in-time” instruments; this is due to the coverage of a large range of different collision energy settings—including the very low range—which is an outstanding characteristics of the MSforID library.

Figure

Comparison of the number of false-negative search results obtained for a set of spectra acquired on different tandem mass spectrometric instruments matched to either the MSforID library or the Weinmann library

Keywords

Tandem mass spectrometry Mass spectral library Forensics/toxicology 

Copyright information

© Springer-Verlag 2011

Authors and Affiliations

  • Herbert Oberacher
    • 1
  • Wolfgang Weinmann
    • 2
  • Sebastian Dresen
    • 3
    • 4
  1. 1.Institute of Legal MedicineInnsbruck Medical UniversityInnsbruckAustria
  2. 2.Institute of Forensic MedicineUniversity of BernBernSwitzerland
  3. 3.Institute of Forensic MedicineFreiburg University Medical CentreFreiburgGermany
  4. 4.Joint Mass Spectrometric Centre, Institute of ChemistryUniversity of RostockRostockGermany

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