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

Publikation: Beiträge in ZeitschriftenZeitschriftenaufsätzeForschungbegutachtet

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.

OriginalspracheEnglisch
ZeitschriftAnalytical Chemistry
Jahrgang92
Ausgabenummer2
Seiten (von - bis)1898-1907
Anzahl der Seiten10
ISSN0003-2700
DOIs
PublikationsstatusErschienen - 21.01.2020
Extern publiziertJa

Bibliographische Notiz

Publisher Copyright:
© 2019 American Chemical Society.

DOI

Zuletzt angesehen

Forschende

  1. Kerstin Fedder

Publikationen

  1. Overcoming physical distancing in online communities to create human spaces for societal transformations
  2. Development and Validation of a Us and German Short Version of the Later Life Workplace Index (llwi- S)
  3. Collaborative business in supply chains - a system dynamics approach
  4. Is the market classification of risk always efficient?
  5. German Utilities and Distributed PV
  6. Visions of Process—Swarm Intelligence and Swarm Robotics in Architectural Design and Construction
  7. Enhancing Community Interactions with Data-Driven Chatbots - The DBpedia Chatbot
  8. University-linked programmes for sustainable entrepreneurship and regional development
  9. Teaching content and language in the multilingual classroom
  10. Predictive mapping of plant species and communities using GIS and Landsat data in a southern Mongolian mountain range
  11. Explaining the (Non-) Adoption of Advanced Data Analytics in Auditing
  12. Uncertainty, Pluralism, and the Knowledge-based Theory of the Firm
  13. Collaboration and Open Science Initiatives in Primate Research
  14. Part based decentralized information handling for process improvements along the supply chain
  15. Mathematical Modelling of molecular adsorption in zeolite coated frequency domain sensors
  16. The role of learning strategies for performance in mathematics courses for engineers
  17. Developmentalities and donor-NGO relations
  18. Forging of cast Mg-3Sn-2Ca-0.4Al-0.4Si magnesium alloy using processing map
  19. Daily breath-based mindfulness exercises in a randomized controlled trial improve primary school children’s performance in arithmetic
  20. Smarte Anpassung von Presslinienparametern
  21. An inquiry into the digitisation of border and migration management
  22. A toolkit for robust risk assessment using F-divergences
  23. Biodegradability and genotoxicity of surface functionalized colloidal silica (SiO2) particles in the aquatic environment
  24. The Routledge Handbook of Pragmatics
  25. Soziale Netzwerkanalyse
  26. A trainable object finder, selector and identifier for pollen, spores and other things
  27. Insights into creep behavior of Mg–14Gd–1Zn–0.4Zr (wt.%) alloy containing β- and γ-type precipitates
  28. Making REDD+ pay
  29. Geometric Properties on the Perfect Decoupling Disturbance Control in Manufacturing Systems
  30. The conservation against development paradigm in protected areas
  31. Allometric equations for maximum filtration rate in blue mussels Mytilus edulis and importance of condition index
  32. Accurate control of hyperbolic trajectories in any dimension