On the inter-instrument and inter-laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study
Article first published online: 22 JAN 2009
Copyright © 2009 John Wiley & Sons, Ltd.
Journal of Mass Spectrometry
Volume 44, Issue 4, pages 485–493, April 2009
How to Cite
Oberacher, H., Pavlic, M., Libiseller, K., Schubert, B., Sulyok, M., Schuhmacher, R., Csaszar, E. and Köfeler, H. C. (2009), On the inter-instrument and inter-laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study. J. Mass Spectrom., 44: 485–493. doi: 10.1002/jms.1545
- Issue published online: 16 APR 2009
- Article first published online: 22 JAN 2009
- Manuscript Accepted: 16 NOV 2008
- Manuscript Received: 14 APR 2008
- Austrian Research Promotion Agency
- tandem mass spectrometry;
The inter-instrument and inter-laboratory transferability of a tandem mass spectral reference library originally built on a quadrupole-quadrupole-time-of-flight instrument was examined. The library consisted of 3759 MS/MS spectra collected from 402 reference compounds applying several different collision-energy values for fragmentation. In the course of the multicenter study, 22 test compounds were sent to three different laboratories, where 418 tandem mass spectra were acquired using four different instruments from two manufacturers. The study covered the following types of tandem mass spectrometers: quadrupole-quadrupole-time-of-flight, quadrupole-quadrupole-linear ion trap, quadrupole-quadrupole-quadrupole, and linear ion trap-Fourier transform ion cyclotron resonance mass spectrometer. In each participating laboratory, optimized instrumental parameters were gathered solely from routinely applied workflows. No standardization procedure was applied to increase the inter-instrument comparability of MS/MS spectra. The acquired tandem mass spectra were matched against the established reference library using a sophisticated matching algorithm, which is presented in detail in a companion paper. Correct answers, meaning that the correct compound was retrieved as top hit, were obtained in 98.1% of cases. For the remaining 1.9% of spectra, the correct compound was matched at second rank. The observed high percentage of correct assignments clearly suggests that the developed mass spectral library search approach is to a large extent platform independent. Copyright © 2009 John Wiley & Sons, Ltd.