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

Merder, Julian (författare)
Carl von Ossietzky Univ Oldenburg, Inst Chem & Biol Marine Environm, D-26129 Oldenburg, Germany.
Freund, Jan A. (författare)
Carl von Ossietzky Univ Oldenburg, Inst Chem & Biol Marine Environm, D-26129 Oldenburg, Germany.
Feudel, Ulrike (författare)
Carl von Ossietzky Univ Oldenburg, Inst Chem & Biol Marine Environm, D-26129 Oldenburg, Germany.
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Hansen, Christian T. (författare)
Carl von Ossietzky Univ Oldenburg, Inst Chem & Biol Marine Environm, D-26129 Oldenburg, Germany.
Hawkes, Jeffrey A. (författare)
Uppsala universitet,Analytisk kemi
Jacob, Benjamin (författare)
Ctr Mat & Coastal Res, Helmholtz Ctr Geesthacht, D-21502 Geesthacht, Germany.
Klaproth, Katrin (författare)
Carl von Ossietzky Univ Oldenburg, Inst Chem & Biol Marine Environm, D-26129 Oldenburg, Germany.
Niggemann, Jutta (författare)
Carl von Ossietzky Univ Oldenburg, Inst Chem & Biol Marine Environm, D-26129 Oldenburg, Germany.
Noriega-Ortega, Beatriz E. (författare)
Leibniz Inst Freshwater Ecol & Inland Fisheries, D-12587 Berlin, Germany.
Osterholz, Helena (författare)
Leibniz Inst Baltic Sea Res Warnemuende, D-18119 Rostock, Germany.
Rossel, Pamela E. (författare)
Carl von Ossietzky Univ Oldenburg, Inst Chem & Biol Marine Environm, D-26129 Oldenburg, Germany.
Seidel, Michael (författare)
Carl von Ossietzky Univ Oldenburg, Inst Chem & Biol Marine Environm, D-26129 Oldenburg, Germany.
Singer, Gabriel (författare)
Leibniz Inst Freshwater Ecol & Inland Fisheries, D-12587 Berlin, Germany.;Univ Innsbruck, Dept Ecol, A-6020 Innsbruck, Austria.
Stubbins, Aron (författare)
Northeastern Univ, Dept Marine & Environm Sci, Boston, MA 02115 USA.;Northeastern Univ, Dept Chem & Chem Biol, Boston, MA 02115 USA.;Northeastern Univ, Dept Civil & Environm Engn, Boston, MA 02115 USA.
Waska, Hannelore (författare)
Carl von Ossietzky Univ Oldenburg, Inst Chem & Biol Marine Environm, D-26129 Oldenburg, Germany.
Dittmar, Thorsten (författare)
Carl von Ossietzky Univ Oldenburg, Inst Chem & Biol Marine Environm, D-26129 Oldenburg, Germany.
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Carl von Ossietzky Univ Oldenburg, Inst Chem & Biol Marine Environm, D-26129 Oldenburg, Germany Analytisk kemi (creator_code:org_t)
2020-04-16
2020
Engelska.
Ingår i: Analytical Chemistry. - : American Chemical Society (ACS). - 0003-2700 .- 1520-6882. ; 92:10, s. 6832-6838
Relaterad länk:
https://urn.kb.se/re...
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https://doi.org/10.1...
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  • Tidskriftsartikel (refereegranskat)
Abstract Ämnesord
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  • 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.

Ämnesord

NATURVETENSKAP  -- Kemi -- Analytisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Analytical Chemistry (hsv//eng)

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