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

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 s...

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Autores principales: Oberacher, Herbert, Reinstadler, Vera, Kreidl, Marco, Stravs, Michael A., Hollender, Juliane, Schymanski, Emma L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6359582/
https://www.ncbi.nlm.nih.gov/pubmed/30583579
http://dx.doi.org/10.3390/metabo9010003
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author Oberacher, Herbert
Reinstadler, Vera
Kreidl, Marco
Stravs, Michael A.
Hollender, Juliane
Schymanski, Emma L.
author_facet Oberacher, Herbert
Reinstadler, Vera
Kreidl, Marco
Stravs, Michael A.
Hollender, Juliane
Schymanski, Emma L.
author_sort Oberacher, Herbert
collection PubMed
description 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.
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spelling pubmed-63595822019-02-11 Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries Oberacher, Herbert Reinstadler, Vera Kreidl, Marco Stravs, Michael A. Hollender, Juliane Schymanski, Emma L. Metabolites Article 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. MDPI 2018-12-23 /pmc/articles/PMC6359582/ /pubmed/30583579 http://dx.doi.org/10.3390/metabo9010003 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Oberacher, Herbert
Reinstadler, Vera
Kreidl, Marco
Stravs, Michael A.
Hollender, Juliane
Schymanski, Emma L.
Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries
title Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries
title_full Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries
title_fullStr Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries
title_full_unstemmed Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries
title_short Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries
title_sort annotating nontargeted lc-hrms/ms data with two complementary tandem mass spectral libraries
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6359582/
https://www.ncbi.nlm.nih.gov/pubmed/30583579
http://dx.doi.org/10.3390/metabo9010003
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