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Title: An international laboratory comparison of dissolved organic matter composition by high resolution mass spectrometry: Are we getting the same answer?

Abstract

Since the first detailed compositional analysis of dissolved organic matter (DOM) in 1995, high resolution mass spectrometry (HRMS) has become a vital tool for DOM characterization. While the upward trend in HRMS for molecular level analysis of DOM continues, so do the challenges of data comparison and interpretation between laboratories operating instruments of differing performance and user operating conditions. It is therefore essential that the community establishes whether data and trends can be compared robustly between research groups. To this end, 4 identically prepared DOM samples were each studied by 16 laboratories, representing 17 commercially-purchased instruments located across 8 countries, using positive- and negative-mode electrospray ionization (ESI) HRMS analysis. Despite the widely reported sensitivity of ESI experiments to sample matrix, preparation, ion source operation and instrument tuning parameters, the instruments used in this study showed relatively low variability between results for the same samples, particularly H/C and AI metrics. The variation in O/C and m/z metrics was relatively higher, although z-score graphs and %BCD demonstrated that the relative difference in general chemical composition between samples was the same for each instrument included in the study. As such, these metrics can be used for fingerprinting of DOM samples and as amore » benchmark for quality control in participating laboratories, with future strides in environmental science building upon these efforts.« less

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3]; ORCiD logo [4]; ORCiD logo [5]; ORCiD logo [6];  [7]; ORCiD logo [8]; ORCiD logo [9];  [10]; ORCiD logo [11]; ORCiD logo [12];  [7]; ORCiD logo [13]; ORCiD logo [8]; ORCiD logo [14];  [15]; ORCiD logo [11]; ORCiD logo [8];  [16] more »; ORCiD logo [4];  [17];  [18]; ORCiD logo [19];  [20];  [21]; ORCiD logo [5];  [22];  [23]; ORCiD logo [24]; ORCiD logo [12]; ORCiD logo [25];  [7]; ORCiD logo [22]; ORCiD logo [11]; ORCiD logo [8];  [17];  [26]; ORCiD logo [26] « less
+ Show Author Affiliations
  1. Uppsala Univ. (Sweden)
  2. Louisiana Universities Marine Consortium, Chauvin LA (United States)
  3. Northeastern Univ., Boston, MA (United States). Barnett Institute of Chemical and Biological Analysis; Northeastern Univ., Boston, MA (United States)
  4. Univ. of Warwick, Coventry (United Kingdom)
  5. Univ. of Wisconsin, Madison, WI (United States)
  6. Catalan Inst. for Water Research (ICRA), Girona (Spain) ;Univ. de Girona (Spain)
  7. Old Dominion Univ., Norfolk, VA (United States)
  8. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
  9. Sorbonne Univ., Paris (France). Inst. Parisien de Chimie Moléculaire
  10. Carl von Ossietzky Univ., Oldenburg (Germany). ICBM‐MPI Bridging Group for Marine Geochemistry, Inst. for Chemistry and Biology of the Marine Environment; Carl von Ossietzky Univ., Oldenburg (Germany). Helmholtz Inst. for Functional Marine Biodiversity
  11. Univ. of Warwick, Coventry (United Kingdom). Molecular Analytical Sciences Centre for Doctoral Training
  12. Max Planck Society, Jena (Germany). Max Planck Inst. for Biogeochemistry
  13. China Univ. of Petroleum Beijing (China). State Key Laboratory of Heavy Oil Processing
  14. Univ. of Alberta, Edmonton, AB (Canada)
  15. Michigan Technological Univ., Houghton, MI (United States)
  16. Michigan Technological Univ., Houghton, MI (United States). Chemical Advanced Resolution Methods Lab.
  17. Chinese Academy of Sciences (CAS), Beijing (China). State Key Lab. of Environmental Chemistry and Ecotoxicology, Research Center for Eco‐Environmental Sciences
  18. Michigan Technological Univ., Houghton, MI (United States) Chemical Advanced Resolution Methods Laboratory
  19. Leibniz Inst. of Freshwater Ecology and Inland Fisheries, Berlin (Germany)
  20. Carl von Ossietzky Univ., Oldenburg (Germany) ICBM‐MPI Bridging Group for Marine Geochemistry, Inst. for Chemistry and Biology of the Marine Environment; Leibniz Inst. for Baltic Sea Research Warnemuende, Rostock (Germany)
  21. Stockholm Univ. (Sweden)
  22. Northeastern Univ., Boston, MA (United States)
  23. Michigan Technological Univ., Houghton, MI (United States). Chemical Advanced Resolution Methods Laboratory
  24. China Univ. of Petroleum, Beijing (China). State Key Lab. of Heavy Oil Processing
  25. Univ. of Innsbruck (Austria)
  26. Univ. of New Orleans, LA (United States). Pontchartrain Inst. for Environmental Sciences, Chemical Analysis & Mass Spectrometry Facility
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Biological and Environmental Research (BER); European Research Council (ERC); National Science Foundation (NSF); Newton Fund; National Institutes of Health (NIH); Swedish Research Council (SRC)
OSTI Identifier:
1642395
Report Number(s):
PNNL-SA-147033
Journal ID: ISSN 1541-5856
Grant/Contract Number:  
AC05-76RL01830; 2018-04618; 2016-00215; S10OD018475; CBET 614 1802388; AGS-1531454; 275910721; ERC-STG 716196
Resource Type:
Accepted Manuscript
Journal Name:
Limnology and Oceanography Methods
Additional Journal Information:
Journal Volume: 18; Journal Issue: 6; Journal ID: ISSN 1541-5856
Publisher:
Association for the Sciences of Limnology and Oceanography (ASLO)
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Hawkes, Jeffrey A., D'Andrilli, Juliana, Agar, Jeffrey N., Barrow, Mark P., Berg, Stephanie M., Catalán, Núria, Chen, Hongmei, Chu, Rosalie K., Cole, Richard B., Dittmar, Thorsten, Gavard, Rémy, Gleixner, Gerd, Hatcher, Patrick G., He, Chen, Hess, Nancy J., Hutchins, Ryan H. S., Ijaz, Amna, Jones, Hugh E., Kew, William, Khaksari, Maryam, Palacio Lozano, Diana Catalina, Lv, Jitao, Mazzoleni, Lynn R., Noriega‐Ortega, Beatriz E., Osterholz, Helena, Radoman, Nikola, Remucal, Christina K., Schmitt, Nicholas D., Schum, Simeon K., Shi, Quan, Simon, Carsten, Singer, Gabriel, Sleighter, Rachel L., Stubbins, Aron, Thomas, Mary J., Tolic, Nikola, Zhang, Shuzhen, Zito, Phoebe, and Podgorski, David C. An international laboratory comparison of dissolved organic matter composition by high resolution mass spectrometry: Are we getting the same answer?. United States: N. p., 2020. Web. doi:10.1002/lom3.10364.
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Hawkes, Jeffrey A., D'Andrilli, Juliana, Agar, Jeffrey N., Barrow, Mark P., Berg, Stephanie M., Catalán, Núria, Chen, Hongmei, Chu, Rosalie K., Cole, Richard B., Dittmar, Thorsten, Gavard, Rémy, Gleixner, Gerd, Hatcher, Patrick G., He, Chen, Hess, Nancy J., Hutchins, Ryan H. S., Ijaz, Amna, Jones, Hugh E., Kew, William, Khaksari, Maryam, Palacio Lozano, Diana Catalina, Lv, Jitao, Mazzoleni, Lynn R., Noriega‐Ortega, Beatriz E., Osterholz, Helena, Radoman, Nikola, Remucal, Christina K., Schmitt, Nicholas D., Schum, Simeon K., Shi, Quan, Simon, Carsten, Singer, Gabriel, Sleighter, Rachel L., Stubbins, Aron, Thomas, Mary J., Tolic, Nikola, Zhang, Shuzhen, Zito, Phoebe, & Podgorski, David C. An international laboratory comparison of dissolved organic matter composition by high resolution mass spectrometry: Are we getting the same answer?. United States. https://doi.org/10.1002/lom3.10364
Copy to clipboard
Hawkes, Jeffrey A., D'Andrilli, Juliana, Agar, Jeffrey N., Barrow, Mark P., Berg, Stephanie M., Catalán, Núria, Chen, Hongmei, Chu, Rosalie K., Cole, Richard B., Dittmar, Thorsten, Gavard, Rémy, Gleixner, Gerd, Hatcher, Patrick G., He, Chen, Hess, Nancy J., Hutchins, Ryan H. S., Ijaz, Amna, Jones, Hugh E., Kew, William, Khaksari, Maryam, Palacio Lozano, Diana Catalina, Lv, Jitao, Mazzoleni, Lynn R., Noriega‐Ortega, Beatriz E., Osterholz, Helena, Radoman, Nikola, Remucal, Christina K., Schmitt, Nicholas D., Schum, Simeon K., Shi, Quan, Simon, Carsten, Singer, Gabriel, Sleighter, Rachel L., Stubbins, Aron, Thomas, Mary J., Tolic, Nikola, Zhang, Shuzhen, Zito, Phoebe, and Podgorski, David C. Fri . "An international laboratory comparison of dissolved organic matter composition by high resolution mass spectrometry: Are we getting the same answer?". United States. https://doi.org/10.1002/lom3.10364. https://www.osti.gov/servlets/purl/1642395.
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@article{osti_1642395,
title = {An international laboratory comparison of dissolved organic matter composition by high resolution mass spectrometry: Are we getting the same answer?},
author = {Hawkes, Jeffrey A. and D'Andrilli, Juliana and Agar, Jeffrey N. and Barrow, Mark P. and Berg, Stephanie M. and Catalán, Núria and Chen, Hongmei and Chu, Rosalie K. and Cole, Richard B. and Dittmar, Thorsten and Gavard, Rémy and Gleixner, Gerd and Hatcher, Patrick G. and He, Chen and Hess, Nancy J. and Hutchins, Ryan H. S. and Ijaz, Amna and Jones, Hugh E. and Kew, William and Khaksari, Maryam and Palacio Lozano, Diana Catalina and Lv, Jitao and Mazzoleni, Lynn R. and Noriega‐Ortega, Beatriz E. and Osterholz, Helena and Radoman, Nikola and Remucal, Christina K. and Schmitt, Nicholas D. and Schum, Simeon K. and Shi, Quan and Simon, Carsten and Singer, Gabriel and Sleighter, Rachel L. and Stubbins, Aron and Thomas, Mary J. and Tolic, Nikola and Zhang, Shuzhen and Zito, Phoebe and Podgorski, David C.},
abstractNote = {Since the first detailed compositional analysis of dissolved organic matter (DOM) in 1995, high resolution mass spectrometry (HRMS) has become a vital tool for DOM characterization. While the upward trend in HRMS for molecular level analysis of DOM continues, so do the challenges of data comparison and interpretation between laboratories operating instruments of differing performance and user operating conditions. It is therefore essential that the community establishes whether data and trends can be compared robustly between research groups. To this end, 4 identically prepared DOM samples were each studied by 16 laboratories, representing 17 commercially-purchased instruments located across 8 countries, using positive- and negative-mode electrospray ionization (ESI) HRMS analysis. Despite the widely reported sensitivity of ESI experiments to sample matrix, preparation, ion source operation and instrument tuning parameters, the instruments used in this study showed relatively low variability between results for the same samples, particularly H/C and AI metrics. The variation in O/C and m/z metrics was relatively higher, although z-score graphs and %BCD demonstrated that the relative difference in general chemical composition between samples was the same for each instrument included in the study. As such, these metrics can be used for fingerprinting of DOM samples and as a benchmark for quality control in participating laboratories, with future strides in environmental science building upon these efforts.},
doi = {10.1002/lom3.10364},
journal = {Limnology and Oceanography Methods},
number = 6,
volume = 18,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}
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Molecular transformation and degradation of refractory dissolved organic matter in the Atlantic and Southern Ocean
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Fragmentation Studies of Fulvic Acids Using Collision Induced Dissociation Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
journal, April 2009

  • Witt, Matthias; Fuchser, Jens; Koch, Boris P.
  • Analytical Chemistry, Vol. 81, Issue 7
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High-Field FTICR-MS Data Evaluation of Natural Organic Matter: Are CHON 5 S 2 Molecular Class Formulas Assigned to 13 C Isotopic m / z and in Reality CHO Components?
journal, September 2015

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journal, February 2018

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Molecular and Structural Characterization of Dissolved Organic Matter from the Deep Ocean by FTICR-MS, Including Hydrophilic Nitrogenous Organic Molecules
journal, March 2008

  • Reemtsma, Thorsten; These, Anja; Linscheid, Michael
  • Environmental Science & Technology, Vol. 42, Issue 5
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Reversed-Phase Chromatography Fractionation Tailored to Mass Spectral Characterization of Humic Substances
journal, March 2008

  • Stenson, Alexandra C.
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Universal molecular structures in natural dissolved organic matter
journal, August 2018

Mobilization of aged and biolabile soil carbon by tropical deforestation
journal, June 2019

Persistence of dissolved organic matter explained by molecular changes during its passage through soil
journal, August 2019

Pushing the analytical limits: new insights into complex mixtures using mass spectra segments of constant ultrahigh resolving power
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Suwannee River Natural Organic Matter: Isolation of the 2R101N Reference Sample by Reverse Osmosis
journal, January 2015

  • Green, Nelson W.; McInnis, Daniel; Hertkorn, Norbert
  • Environmental Engineering Science, Vol. 32, Issue 1
  • DOI: 10.1089/ees.2014.0284

A molecular perspective on the ageing of marine dissolved organic matter
journal, January 2012

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