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Evaluation of the Orbitrap Mass Spectrometer for the Molecular Fingerprinting Analysis of Natural Dissolved Organic Matter
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Analytical Chemistry.
Carl von Ossietzky Univ Oldenburg, Inst Chem & Biol Marine Environm, Res Grp Marine Geochem, D-26129 Oldenburg, Germany..
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Analytical Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Ecology and Genetics, Limnology.ORCID iD: 0000-0003-3509-8266
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2016 (English)In: Analytical Chemistry, ISSN 0003-2700, E-ISSN 1520-6882, Vol. 88, no 15, p. 7698-7704Article in journal (Refereed) Published
Abstract [en]

We investigated the application of the LTQ-Orbitrap mass spectrometer (LTQ-Velos Pro, Thermo Fisher) for resolving complex mixtures of natural aquatic dissolved organic matter (DOM) and compared this technique to the more established state-of-the-art technique, Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS, Bruker Daltonics), in terms of the distribution of molecular masses detected and the reproducibility of the results collected. The Orbitrap was capable of excellent reproducibility: Bray-Curtis dissimilarity between duplicate measurements was 2.85 +/- 0.42% (mean +/- standard deviation). The Orbitrap was also capable of the detection of most major ionizable organic molecules in typical aquatic mixtures, with the exception of most sulfur and phosphorus containing masses. This result signifies that the Orbitrap is an appropriate technique for the investigation of very subtle biogeochemical processing of bulk DOM. The lower costs (purchase and maintenance) and wider availability of Orbitrap mass spectrometers in university departments means that the tools necessary for research into DOM processing at the molecular level should be accessible to a much wider group of scientists than before. The main disadvantage of the technique is that substantially fewer molecular formulas can be resolved from a complex mixture (roughly one third as many), meaning some loss of information. In balance, most biogeochemical studies that aim at molecularly fingerprinting the source of natural DOM could be satisfactorily carried out with Orbitrap mass spectrometry. For more targeted metabolomic studies where individual compounds are traced through natural systems, FTICR-MS remains advantageous.

Place, publisher, year, edition, pages
2016. Vol. 88, no 15, p. 7698-7704
National Category
Analytical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-303281DOI: 10.1021/acs.analchem.6b01624ISI: 000380967800039PubMedID: 27400998OAI: oai:DiVA.org:uu-303281DiVA, id: diva2:971338
Funder
Knut and Alice Wallenberg Foundation, KAW 2013.0091
Available from: 2016-09-16 Created: 2016-09-15 Last updated: 2018-02-12Bibliographically approved
In thesis
1. Characterization of dissolved organic matter: An analytical challenge
Open this publication in new window or tab >>Characterization of dissolved organic matter: An analytical challenge
2018 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

Dissolved organic matter (DOM) is the prevalent form of organic carbon in most aquatic environments. It is an ultra-complex mixture that plays a crucial role in global carbon cycling. Despite its importance it is still poorly understood due to its extreme heterogeneity and intricacy. Major advances in chemical characterization of DOM were possible with the introduction of high-resolution mass spectrometry (HRMS). This technique, in combination with direct infusion (DI) as sample introduction, is the most powerful tool for the DOM analysis to date. A compelling alternative to DI is represented by upfront separation with liquid chromatography (LC); however, current techniques involve only offline LC-HRMS approaches, which exhibit important logistical drawbacks, making DOM analysis more challenging.

The aim of the presented studies was to develop new methods able to enhance the analysis of the dissolved organic matter and enable a wider range of researchers to participate in the advancement of this field.

In the first study, the application of the Orbitrap mass spectrometer for resolving complex DOM mixtures was investigated and the results were compared to the more established state-of-the-art technique, Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). The Orbitrap was capable of excellent reproducibility and detection of the majority of ionizable organic molecules in typical aquatic mixtures. The main disadvantage of the technique is that fewer molecular formulas can be resolved and detected because of lower resolution and sensitivity. This means that many sulfur peaks and all phosphorous containing peaks are not determined. Despite this drawback, our results suggest that the Orbitrap is an appropriate technique for the investigation of very subtle biogeochemical processing of bulk DOM. The lower costs (purchase and maintenance) and wider availability of Orbitrap mass spectrometers allow a greater number of laboratories to participate in the characterization of DOM.

In the second study, the first online method involving reverse phase chromatography and ultrahigh resolution mass spectrometry for the analysis of DOM was developed. This method overcomes the disadvantages of typical offline approaches. It enhances enormously the amount of information achievable in a single run, maintaining high resolution data, reducing analysis time and potential contamination. The introduction of in silico fractionation makes the method extremely flexible, allowing an easy, fast, and detailed comparison of DOM samples from a variety of sources.

Place, publisher, year, edition, pages
Uppsala: Department of Chemistry, 2018. p. 46
National Category
Analytical Chemistry
Research subject
Chemistry with specialization in Analytical Chemistry
Identifiers
urn:nbn:se:uu:diva-341690 (URN)
Presentation
2018-03-09, B7:101a, BMC, Husargatan 3, Uppsala, 10:15 (English)
Opponent
Supervisors
Available from: 2018-03-02 Created: 2018-02-12 Last updated: 2018-03-02Bibliographically approved

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