Journal
CHEMICAL SCIENCE
Volume 10, Issue 29, Pages 6966-6978Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9sc02903f
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Funding
- Newton Fund award [275910721]
- UIS-ICP [5211770]
- COLCIENCIAS [FP44842-039-2015]
- COLCIENCIAS
- EPSRC through the EPSRC Centre for Doctoral Training in Molecular Analytical Science [EP/L015307/1]
- Ministerio de Economia y Competitividad (Government of Spain) [RYC-2015-18544]
- BBVA Foundation
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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.
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