Comparison of Software Tools for Liquid Chromatography-High-Resolution Mass Spectrometry Data Processing in Nontarget Screening of Environmental Samples

Research output: Journal contributionsJournal articlesResearchpeer-review

Authors

  • Lotta L. Hohrenk
  • Fabian Itzel
  • Nicolai Baetz
  • Jochen Tuerk
  • Maryam Vosough
  • Torsten C. Schmidt

The field of high-resolution mass spectrometry has undergone a rapid progress in the last years due to instrumental improvements leading to a higher sensitivity and selectivity of instruments. A variety of qualitative screening approaches, summarized as nontarget screening, have been introduced and have successfully extended the environmental monitoring of organic micropollutants. Several automated data processing workflows have been developed to handle the immense amount of data that are recorded in short time frames by these methods. Most data processing workflows include similar steps, but underlying algorithms and implementation of different processing steps vary. In this study the consistency of data processing with different software tools was investigated. For this purpose, the same raw data files were processed with the software packages MZmine2, enviMass, Compound Discoverer, and XCMS online and resulting feature lists were compared. Results show a low coherence between different processing tools, as overlap of features between all four programs was around 10%, and for each software between 40% and 55% of features did not match with any other program. The implementation of replicate and blank filter was identified as one of the sources of observed divergences. However, there is a need for a better understanding and user instructions on the influence of different algorithms and settings on feature extraction and following filtering steps. In future studies it would be of interest to investigate how final data interpretation is influenced by different processing software. With this work we want to encourage more awareness on data processing as a crucial step in the workflow of nontarget screening.

Original languageEnglish
JournalAnalytical Chemistry
Volume92
Issue number2
Pages (from-to)1898-1907
Number of pages10
ISSN0003-2700
DOIs
Publication statusPublished - 21.01.2020
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2019 American Chemical Society.

    Research areas

  • Chemistry - adducts, algorithms, extraction, filtration, software

Recently viewed

Publications

  1. Logical-Rollenspiele
  2. Global Governance and the Interplay of Coordination and Contestation
  3. Multiobjective optimal control of fluid mixing
  4. Multi-view hidden markov perceptrons
  5. Exceeding Work
  6. Health and the intention to retire: exploring the moderating effects of human resources practices
  7. Subverting Autocracy
  8. Implementierung und langfristige Wirkungen des Projekts ‚Jedem Kind ein Instrument‘.
  9. Pennycress-corn double-cropping increases ground beetle diversity
  10. Model and Movement
  11. Playing by Their Rules
  12. Managing Real Utopias
  13. ephemera: theory & politics in organization
  14. Identification of environmentally biodegradable scaffolds for the benign design of quinolones and related substances
  15. The Social Case as a Business Case
  16. Identitäre Zweigeschlechtlichkeit
  17. Fast Supercapacitor Charging for Electromagnetic Converter Systems by Self Powered Boost Circuit
  18. Narrative approach to futures
  19. Modellierung und Implementierung eines Order2Cash-Prozesses in verteilten Systemen
  20. Pervasive Intelligence
  21. Mycorrhizal type and tree diversity affect foliar elemental pools and stoichiometry
  22. Mapping the European Space of Circulation
  23. Effect of TiBor on the grain refinement and hot tearing susceptibility of AZ91D magnesium alloy
  24. Results of disseminating an online screen for eating disorders across the U.S.
  25. Sustainability Reporting as a Consequence of Environmental Orientation
  26. Clusters of water governance problems and their effects on policy delivery
  27. Political Representation in the EU
  28. Artificial intelligence in higher education
  29. Carbon Management Accounting and Reporting in Practice
  30. From negative to positive sustainability performance measurement and assessment? A qualitative inquiry drawing on framing effects theory
  31. Too precise to pursue