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Metabolites 2019, 9(1), 3; https://doi.org/10.3390/metabo9010003

Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries

1
Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, 6020 Innsbruck, Austria
2
Eawag, Swiss Federal Institute of Aquatic Science and Technology, 8600 Dübendorf, Switzerland
3
Institute of Biogeochemistry and Pollutant Dynamics, ETH Zurich, 8092 Zurich, Switzerland
4
Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, 4367 Belvaux, Luxembourg
*
Authors to whom correspondence should be addressed.
Received: 4 December 2018 / Revised: 17 December 2018 / Accepted: 21 December 2018 / Published: 23 December 2018
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Abstract

Tandem mass spectral databases are indispensable for fast and reliable compound identification in nontargeted analysis with liquid chromatography–high resolution tandem mass spectrometry (LC-HRMS/MS), which is applied to a wide range of scientific fields. While many articles now review and compare spectral libraries, in this manuscript we investigate two high-quality and specialized collections from our respective institutes, recorded on different instruments (quadrupole time-of-flight or QqTOF vs. Orbitrap). The optimal range of collision energies for spectral comparison was evaluated using 233 overlapping compounds between the two libraries, revealing that spectra in the range of CE 20–50 eV on the QqTOF and 30–60 nominal collision energy units on the Orbitrap provided optimal matching results for these libraries. Applications to complex samples from the respective institutes revealed that the libraries, combined with a simple data mining approach to retrieve all spectra with precursor and fragment information, could confirm many validated target identifications and yield several new Level 2a (spectral match) identifications. While the results presented are not surprising in many ways, this article adds new results to the debate on the comparability of Orbitrap and QqTOF data and the application of spectral libraries to yield rapid and high-confidence tentative identifications in complex human and environmental samples. View Full-Text
Keywords: nontarget analysis; liquid chromatography mass spectrometry; compound identification; tandem mass spectral library; forensics; wastewater nontarget analysis; liquid chromatography mass spectrometry; compound identification; tandem mass spectral library; forensics; wastewater
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Oberacher, H.; Reinstadler, V.; Kreidl, M.; Stravs, M.A.; Hollender, J.; Schymanski, E.L. Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries. Metabolites 2019, 9, 3.

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