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Issue 29, 2019
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Pushing the analytical limits: new insights into complex mixtures using mass spectra segments of constant ultrahigh resolving power

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Abstract

A new strategy has been developed for characterization of the most challenging complex mixtures to date, using a combination of custom-designed experiments and a new data pre-processing algorithm. In contrast to traditional methods, the approach enables operation of Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) with constant ultrahigh resolution at hitherto inaccessible levels (approximately 3 million FWHM, independent of m/z). The approach, referred to as OCULAR, makes it possible to analyze samples that were previously too complex, even for high field FT-ICR MS instrumentation. Previous FT-ICR MS studies have typically spanned a broad mass range with decreasing resolving power (inversely proportional to m/z) or have used a single, very narrow m/z range to produce data of enhanced resolving power; both methods are of limited effectiveness for complex mixtures spanning a broad mass range, however. To illustrate the enhanced performance due to OCULAR, we show how a record number of unique molecular formulae (244 779 elemental compositions) can be assigned in a single, non-distillable petroleum fraction without the aid of chromatography or dissociation (MS/MS) experiments. The method is equally applicable to other areas of research, can be used with both high field and low field FT-ICR MS instruments to enhance their performance, and represents a step-change in the ability to analyze highly complex samples.

Graphical abstract: Pushing the analytical limits: new insights into complex mixtures using mass spectra segments of constant ultrahigh resolving power

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Publication details

The article was received on 13 Jun 2019, accepted on 21 Jun 2019 and first published on 05 Jul 2019


Article type: Edge Article
DOI: 10.1039/C9SC02903F
Chem. Sci., 2019,10, 6966-6978
  • Open access: Creative Commons BY license
    All publication charges for this article have been paid for by the Royal Society of Chemistry

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    Pushing the analytical limits: new insights into complex mixtures using mass spectra segments of constant ultrahigh resolving power

    D. C. Palacio Lozano, R. Gavard, J. P. Arenas-Diaz, M. J. Thomas, D. D. Stranz, E. Mejía-Ospino, A. Guzman, S. E. F. Spencer, D. Rossell and M. P. Barrow, Chem. Sci., 2019, 10, 6966
    DOI: 10.1039/C9SC02903F

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