Quality evaluation of tandem mass spectral libraries |
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Authors: | Herbert Oberacher Wolfgang Weinmann Sebastian Dresen |
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Institution: | (1) Institute of Legal Medicine, Innsbruck Medical University, Muellerstrasse 44, 6020 Innsbruck, Austria;(2) Institute of Forensic Medicine, University of Bern, 3012 Bern, Switzerland;(3) Institute of Forensic Medicine, Freiburg University Medical Centre, 79104 Freiburg, Germany;(4) Joint Mass Spectrometric Centre, Institute of Chemistry, University of Rostock, 18055 Rostock, Germany |
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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. |
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