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

Lozano, Diana Catalina Palacio; Gavard, Remy; Arenas-Diaz, Juan P.; Thomas, Mary J.; Stranz, David D.; Mejia-Ospino, Enrique; Guzman, Alexander; Spencer, Simon E. F.; Rossell, David; Barrow, Mark P.

CHEMICAL SCIENCE
2019
VL / 10 - BP / 6966 - EP / 6978
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.

AccesS level

Gold DOAJ, Green published

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