Article (Scientific journals)
Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries
Oberacher, Herbert; Reinstadler, Vera; Kreidl, Marco et al.
2018In Metabolites, 9 (1 3)
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Abstract :
[en] 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.
Disciplines :
Environmental sciences & ecology
Author, co-author :
Oberacher, Herbert
Reinstadler, Vera
Kreidl, Marco
Stravs, Michael A.
Hollender, Juliane
Schymanski, Emma  ;  University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB)
External co-authors :
Language :
Title :
Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries
Publication date :
Journal title :
Publisher :
MDPI AG, Basel, Switzerland
Special issue title :
Metabolomics Data Processing and Data Analysis—Current Best Practices
Volume :
Issue :
1 3
Peer reviewed :
Peer Reviewed verified by ORBi
Focus Area :
Systems Biomedicine
FnR Project :
FNR12341006 - Environmental Cheminformatics To Identify Unknown Chemicals And Their Effects, 2018 (01/10/2018-30/09/2023) - Emma Schymanski
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