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. Kinder, Küche, Krise der Reproduktion. Ein Mailwechsel über Konstellationen von Sorge-, Lohn- und Schreibarbeit in Romanen von Caroline Muhr bis Anke Stelling
  2. Efficacy and cost-effectiveness of guided and unguided internet- and mobile-based indicated transdiagnostic prevention of depression and anxiety (ICare Prevent)
  3. Simultaneous Determination of 11 Sulfonamides by HPLC–UV and Application for Fast Screening of Their Aerobic Elimination and Biodegradation in a Simple Test
  4. Was wir messen, wenn wir Unterrichtsqualität messen: Inter-Beobachter-Reliabilität und -Übereinstimmung bei Unterrichtsbeobachtungen im Rahmen von Schulinspektion
  5. Forschendes Lernen zum Whole School Approach als doppelter Lernanlass von Studierenden und schulischem Berufsbildungspersonal – Einblicke in ein Seminarkonzept
  6. What Does the Media Mean by ‘Sustainability’ or ‘Sustainable Development’? an Empirical Analysis of Sustainability Terminology in German Newspapers Over Two Decades
  7. Comparison of an Electrochemical and Luminescence-Based Oxygen Measuring System for Use in the Biodegradability Testing According to Closed Bottle Test (OECD 301D)
  8. Zur Arbeitszeit von freiberuflichen Ärzten in Deutschland – Eine Übersicht über vorhanden Informationen und Fallzahlen in amtlichen und nichtamtlichen Statistiken
  9. Erfassung von Belastungs- und Burnout-Erleben parallel zu einem Screening psychischer Störungen im Internet: Möglichkeiten und Grenzen, am Beispiel des „Stress-Monitors"
  10. The Timing of Daily Demand for Goods and Services - Microsimulation Policy Results of an Aging Society, Increasing Labour Market Flexibility, and Extended Public Childcare in Germany
  11. Die gegen das Drittelbeteiligungsgesetz verstoßende Aufsichtsratslücke im Dienstleistungssektor existiert. Replik zu "Das Fehlen eines Aufsichtsrates muss nicht rechtswidrig sein" von Alexander Dilger
  12. Alan L. Carsud and Malin Braennback (eds), Understanding the entrepreneurial mind: Opening the black box. International Studies in Entrepreneurship, Vol. 24. Heidelberg: Springer, 2009. 340 pp. ISBN 9781441904423.
  13. Relevanz von Rechnungslegungsempfehlungen des Deutschen Rechnungslegungs Standards Committee (DRSC) unter besonderer Berücksichtigung des Deutschen Rechnungslegungsstandards Nr. (DRS) 20 (Konzernlagebericht)
  14. „also habe ich mich entschieden, mich nicht zu entscheiden“ Biografische Bildungsentscheidungen als Nicht-Entscheidungen in Lebensgeschichten junger Frauen mit Migrationshintergrund in Deutschland und Frankreich
  15. BESUB III – Zur Beschreibung der Sichtstrukturen kaufmännischen Unterrichts entlang von Sozialformen und Unterrichtsphasen - Ergebnisse einer vertiefenden Analyse mit einem ausdifferenzierten Erhebungsinstrument