Petroleomics: advanced molecular probe for petroleum heavy ends.

To look into complex mixtures of petroleum heavy ends at the molecular level, ultra high-resolution mass spectrometry, i.e. resolving power > 50,000, is needed to resolve overlapping components for accurate determination of molecular composition of individual components. Recent progress in Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) incorporated with soft ionization techniques adaptable to liquid chromatography enables analysis of petroleum high ends, i.e., heavy oils, residua and asphaltenes. FT-ICR MS at the Future Fuels Institute of Florida State University and the National High Magnetic Field Laboratory (NHMFL) routinely provides 1,000,000 resolving power at 400 Da, with root mean square (rms) mass measurement accuracy between 30 and 500 ppb for 5000-30,000 identified species in a single mass spectrum. Phase correction of the detected ion signal increases resolving power 40-100%, improving mass accuracy up to twofold. Overlapping ionic species that differ in mass by as little as one electron mass (548 µDa) can be resolved. A database of more than 100,000 components of different elemental composition has been generated at NHMFL.