ICBM-OCEAN: Processing Ultrahigh-Resolution Mass Spectrometry Data of Complex Molecular Mixtures

doi:10.1021/acs.analchem.9b05659

. 2020 May 19;92(10):6832-6838.

doi: 10.1021/acs.analchem.9b05659. Epub 2020 Apr 30.

ICBM-OCEAN: Processing Ultrahigh-Resolution Mass Spectrometry Data of Complex Molecular Mixtures

Julian Merder¹, Jan A Freund¹, Ulrike Feudel¹, Christian T Hansen¹, Jeffrey A Hawkes², Benjamin Jacob³, Katrin Klaproth¹, Jutta Niggemann¹, Beatriz E Noriega-Ortega⁴, Helena Osterholz⁵, Pamela E Rossel¹, Michael Seidel¹, Gabriel Singer^{6

4}, Aron Stubbins⁷, Hannelore Waska¹, Thorsten Dittmar¹

Affiliations

¹ Institute for Chemistry and Biology of the Marine Environment, University of Oldenburg, Carl-von-Ossietzky-Str. 9-11, 26129 Oldenburg, Germany.
² Department of Chemistry-BMC, Uppsala University, Husargatan 3 (D5), 752 37 Uppsala, Sweden.
³ Helmholtz-Centre Geesthacht, Centre for Materials and Coastal Research, Max-Planck-Straße 1, 21502 Geesthacht, Germany.
⁴ Leibniz-Institute of Freshwater Ecology and Inland Fisheries, Müggelseedamm 310, 12587, Berlin, Germany.
⁵ Leibniz Institute for Baltic Sea Research Warnemuende, Seestraße 15, 18119 Rostock, Germany.
⁶ Department of Ecology, University of Innsbruck, Technikerstrasse 25, 6020 Innsbruck, Austria.
⁷ Departments of Marine and Environmental Science, Chemistry and Chemical Biology, and Civil and Environmental Engineering, Northeastern University, 102 HT, Boston, Massachusetts 02115, United States.

PMID: 32298576
DOI: 10.1021/acs.analchem.9b05659

ICBM-OCEAN: Processing Ultrahigh-Resolution Mass Spectrometry Data of Complex Molecular Mixtures

Julian Merder et al. Anal Chem. 2020.

. 2020 May 19;92(10):6832-6838.

doi: 10.1021/acs.analchem.9b05659. Epub 2020 Apr 30.

Authors

Affiliations

¹ Institute for Chemistry and Biology of the Marine Environment, University of Oldenburg, Carl-von-Ossietzky-Str. 9-11, 26129 Oldenburg, Germany.
² Department of Chemistry-BMC, Uppsala University, Husargatan 3 (D5), 752 37 Uppsala, Sweden.
³ Helmholtz-Centre Geesthacht, Centre for Materials and Coastal Research, Max-Planck-Straße 1, 21502 Geesthacht, Germany.
⁴ Leibniz-Institute of Freshwater Ecology and Inland Fisheries, Müggelseedamm 310, 12587, Berlin, Germany.
⁵ Leibniz Institute for Baltic Sea Research Warnemuende, Seestraße 15, 18119 Rostock, Germany.
⁶ Department of Ecology, University of Innsbruck, Technikerstrasse 25, 6020 Innsbruck, Austria.
⁷ Departments of Marine and Environmental Science, Chemistry and Chemical Biology, and Civil and Environmental Engineering, Northeastern University, 102 HT, Boston, Massachusetts 02115, United States.

PMID: 32298576
DOI: 10.1021/acs.analchem.9b05659

Abstract

Untargeted molecular analyses of complex mixtures are relevant for many fields of research, including geochemistry, pharmacology, and medicine. Ultrahigh-resolution mass spectrometry is one of the most powerful tools in this context. The availability of open scripts and online tools for specific data processing steps such as noise removal or molecular formula assignment is growing, but an integrative tool where all crucial steps are reproducibly evaluated and documented is lacking. We developed a novel, server-based tool (ICBM-OCEAN, Institute for Chemistry and Biology of the Marine Environment, Oldenburg-complex molecular mixtures, evaluation & analysis) that integrates published and novel approaches for standardized processing of ultrahigh-resolution mass spectrometry data of complex molecular mixtures. Different from published approaches, we offer diagnostic and validation tools for all relevant steps. Among other features, we included objective and reproducible reduction of noise and systematic errors, spectra recalibration and alignment, and identification of likeliest molecular formulas. With 15 chemical elements, the tool offers high flexibility in formula attribution. Alignment of mass spectra among different samples prior to molecular formula assignment improves mass error and facilitates molecular formula confirmation with the help of isotopologues. The online tool and the detailed instruction manual are freely accessible at www.icbm.de/icbm-ocean.

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ICBM-OCEAN: Processing Ultrahigh-Resolution Mass Spectrometry Data of Complex Molecular Mixtures

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ICBM-OCEAN: Processing Ultrahigh-Resolution Mass Spectrometry Data of Complex Molecular Mixtures

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