Large-Scale Interlaboratory DI-FT-ICR MS Comparability Study Employing Various Systems

Journal of the American Society for Mass Spectrometry, vol. 33, pp. 2203–2214

Abstract

Ultrahigh resolution mass spectrometry (UHR-MS) coupled with direct infusion (DI) electrospray ionization offers a fast solution for accurate untargeted profiling. Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometers have been shown to produce a wealth of insights into complex chemical systems because they enable unambiguous molecular formula assignment even if the vast majority of signals is of unknown identity. Interlaboratory comparisons are required to apply this type of instrumentation in quality control (for food industry or pharmaceuticals), large-scale environmental studies, or clinical diagnostics. Extended comparisons employing different FT-ICR MS instruments with qualitative direct infusion analysis are scarce since the majority of detected compounds cannot be quantified. The extent to which observations can be reproduced by different laboratories remains unknown. We set up a preliminary study which encompassed a set of 17 laboratories around the globe, diverse in instrumental characteristics and applications, to analyze the same sets of extracts from commercially available standard human blood plasma and Standard Reference Material (SRM) for blood plasma (SRM1950), which were delivered at different dilutions or spiked with different concentrations of pesticides. The aim of this study was to assess the extent to which the outputs of differently tuned FT-ICR mass spectrometers, with different technical specifications, are comparable for setting the frames of a future DI-FT-ICR MS ring trial. We concluded that a cluster of five laboratories, with diverse instrumental characteristics, showed comparable and representative performance across all experiments, setting a reference to be used in a future ring trial on blood plasma.

Authors 35

1. Sara Forcisi corresponding

   Helmholtz Munich · German Center for Diabetes Research

   Affiliation as printed

   German Center for Diabetes Research (DZD), 85764 Neuherberg, Germany

   Research Unit Analytical BioGeoChemistry, Helmholtz Zentrum München, 85764 Neuherberg, Germany

2. Franco Moritz corresponding

   Helmholtz Munich

   Affiliation as printed

   Research Unit Analytical BioGeoChemistry, Helmholtz Zentrum München, 85764 Neuherberg, Germany

3. Christopher J. Thompson corresponding

   Bruker (United States)

   Affiliation as printed

   Bruker Daltonics Inc., Billerica, Massachusetts 01821, United States

4. Basem Kanawati

   Helmholtz Munich

   Affiliation as printed

   Research Unit Analytical BioGeoChemistry, Helmholtz Zentrum München, 85764 Neuherberg, Germany

5. Jenny Uhl

   Helmholtz Munich

   Affiliation as printed

   Research Unit Analytical BioGeoChemistry, Helmholtz Zentrum München, 85764 Neuherberg, Germany

6. Carlos Afonso

   Centre National de la Recherche Scientifique · Normandie Université · Laboratoire COBRA · Université de Rouen Normandie · Institut National des Sciences Appliquées Rouen Normandie

   Affiliation as printed

   COBRA, UMR 6014 et FR 3038, INSA de Rouen, CNRS, IRCOF, Normandie Université, Université de Rouen, 76130 Cedex Mont Saint Aignan, France

7. Chantal Denise Bader

   Helmholtz Centre for Infection Research · Helmholtz Institute for Pharmaceutical Research Saarland · Saarland University

   Affiliation as printed

   Helmholtz Institute for Pharmaceutical Research Saarland (HIPS), Helmholtz Centre for Infection Research, Saarland University Campus, 66123 Saarbrücken, Germany and Department of Pharmacy, Saarland University, 66123 Saarbrücken, Germany

8. Aiko Barsch

   Bruker (Germany)

   Affiliation as printed

   Bruker Daltonik GmbH, Fahrenheitstrasse 4, 28359 Bremen, Germany

9. Berin A. Boughton

   The University of Melbourne

   Affiliation as printed

   Metabolomics Australia, School of BioSciences, University of Melbourne, Melbourne, Victoria 3010, Australia

10. Rosalie Chu

    Pacific Northwest National Laboratory · Environmental Molecular Sciences Laboratory

    Affiliation as printed

    Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States

11. Justine Ferey

    Centre National de la Recherche Scientifique · Normandie Université · Laboratoire COBRA · Université de Rouen Normandie · Institut National des Sciences Appliquées Rouen Normandie

    Affiliation as printed

    COBRA, UMR 6014 et FR 3038, INSA de Rouen, CNRS, IRCOF, Normandie Université, Université de Rouen, 76130 Cedex Mont Saint Aignan, France

12. Francisco Alberto Fernandez-Lima

    Florida International University

    Affiliation as printed

    Biomolecular Sciences Institute, Florida International University, 11200 Eighth Street, AHC4-211, Miami, Florida 33199, United States

    Department of Chemistry and Biochemistry, Florida International University, 11200 SW Eighth Street, AHC4-233, Miami, Florida 33199, United States

13. Céline Guéguen

    Trent University

    Affiliation as printed

    Chemistry Department, Trent University, 1600 West Bank Drive, Peterborough, ON K9J 7B8, Canada

14. Dimitri Heintz

    Centre National de la Recherche Scientifique · Institut de Biologie Moléculaire des Plantes · Université de Strasbourg

    Affiliation as printed

    Plant Imaging and Mass Spectrometry (PIMS), Institut de Biologie Moléculaire des Plantes, CNRS, Université de Strasbourg, 12 rue du Général Zimmer, 67084 Strasbourg, France

15. Kyoung‐Soon Jang

    Korea Basic Science Institute

    Affiliation as printed

    Bio-Chemical Analysis Team, Korea Basic Science Institute, Cheongju 28119, South Korea

16. Nikolas Kessler

    Bruker (Germany)

    Affiliation as printed

    Bruker Daltonik GmbH, Fahrenheitstrasse 4, 28359 Bremen, Germany

17. Vaughn Mangal

    Trent University

    Affiliation as printed

    Chemistry Department, Trent University, 1600 West Bank Drive, Peterborough, ON K9J 7B8, Canada

18. Rolf Müller

    Helmholtz Centre for Infection Research · Helmholtz Institute for Pharmaceutical Research Saarland · Saarland University

    Affiliation as printed

    Helmholtz Institute for Pharmaceutical Research Saarland (HIPS), Helmholtz Centre for Infection Research, Saarland University Campus, 66123 Saarbrücken, Germany and Department of Pharmacy, Saarland University, 66123 Saarbrücken, Germany

19. Ryo Nakabayashi

    RIKEN Center for Sustainable Resource Science

    Affiliation as printed

    Metabolomics Research Group, RIKEN Center for Sustainable Resource Science, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan

20. Édith Nicol

    Centre National de la Recherche Scientifique · École Polytechnique · Institut Polytechnique de Paris · Laboratoire de Chimie Moléculaire

    Affiliation as printed

    Laboratoire de Chimie Moléculaire (LCM), CNRS, Ecole Polytechnique, Institut Polytechnique de Paris, 91128 Palaiseau, France

21. Simone Nicolardi Aachen Center for Proteomics and Metabolomics

    Leiden University Medical Center

    Affiliation as printed

    Center for Proteomics and Metabolomics, Leiden University Medical Center Leiden, 2333 ZC Leiden, The Netherlands

22. Magnus Palmblad Aachen Center for Proteomics and Metabolomics

    Leiden University Medical Center

    Affiliation as printed

    Center for Proteomics and Metabolomics, Leiden University Medical Center Leiden, 2333 ZC Leiden, The Netherlands

23. Ljiljana Paša‐Tolić

    Pacific Northwest National Laboratory · Environmental Molecular Sciences Laboratory

    Affiliation as printed

    Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States

24. Jacob E. Porter

    Florida International University

    Affiliation as printed

    Biomolecular Sciences Institute, Florida International University, 11200 Eighth Street, AHC4-211, Miami, Florida 33199, United States

    Department of Chemistry and Biochemistry, Florida International University, 11200 SW Eighth Street, AHC4-233, Miami, Florida 33199, United States

25. Isabelle Schmitz‐Afonso

    Centre National de la Recherche Scientifique · Normandie Université · Laboratoire COBRA · Université de Rouen Normandie · Institut National des Sciences Appliquées Rouen Normandie

    Affiliation as printed

    COBRA, UMR 6014 et FR 3038, INSA de Rouen, CNRS, IRCOF, Normandie Université, Université de Rouen, 76130 Cedex Mont Saint Aignan, France

26. Jong Bok Seo

    Korea Basic Science Institute

    Affiliation as printed

    Seoul Center, Korea Basic Science Institute, 145, Anam-Ro, Seongbuk-Gu 02841, Seoul, South Korea

27. Eduardo Sommella

    University of Salerno

    Affiliation as printed

    Department of Pharmacy, University of Salerno, Via Giovanni Paolo II, 132, 84084 Fisciano (SA), Italy

28. Yuri E. M. van der Burgt Aachen Center for Proteomics and Metabolomics

    Leiden University Medical Center

    Affiliation as printed

    Center for Proteomics and Metabolomics, Leiden University Medical Center Leiden, 2333 ZC Leiden, The Netherlands

29. Claire Villette

    Centre National de la Recherche Scientifique · Institut de Biologie Moléculaire des Plantes · Université de Strasbourg

    Affiliation as printed

    Plant Imaging and Mass Spectrometry (PIMS), Institut de Biologie Moléculaire des Plantes, CNRS, Université de Strasbourg, 12 rue du Général Zimmer, 67084 Strasbourg, France

30. Matthias Witt

    Bruker (Germany)

    Affiliation as printed

    Bruker Daltonik GmbH, Fahrenheitstrasse 4, 28359 Bremen, Germany

31. Ashley M. Wittrig

    ExxonMobil (United States)

    Affiliation as printed

    ExxonMobil Research and Engineering Company, 1545 Route 22 East, Clinton, New Jersey 08869, United States

32. Jeremy J. Wolff

    Bruker (United States)

    Affiliation as printed

    Bruker Daltonics Inc., Billerica, Massachusetts 01821, United States

33. Michael L. Easterling

    Bruker (United States)

    Affiliation as printed

    Bruker Daltonics Inc., Billerica, Massachusetts 01821, United States

34. Frank H. Laukien

    Harvard University · Bruker (United States)

    Affiliation as printed

    Bruker Daltonics Inc., Billerica, Massachusetts 01821, United States

    Department of Chemistry & Chemical Biology, Cambridge, Harvard University, Cambridge, Massachusetts 02138, United States

35. Philippe Schmitt‐Kopplin corresponding

    Helmholtz Munich · German Center for Diabetes Research · Technical University of Munich

    Affiliation as printed

    Analytical Food Chemistry, Technical University of Munich, 85354 Freising, Germany

    German Center for Diabetes Research (DZD), 85764 Neuherberg, Germany

    Research Unit Analytical BioGeoChemistry, Helmholtz Zentrum München, 85764 Neuherberg, Germany