Analysis of complex organic mixtures provided by ultrahigh-resolution FT-ICR mass spectrometry enables assignment of elemental compositions for myriad components constituting petroleum and fuels derived from fossil resources and bio-mass.  Thecompositional boundary equation may be used to eliminate impossible or inaccessible chemical formulae from all possible elemental combinations found by computer  matching of the measured accurate mass within a defined mass window.  Three main criteria: number of carbon atoms, number of heteroatoms (N,O,S), and number of rings plus double bonds (DBE) were used to define the compositional boundaries primarily for naturally occurring organic compounds.  The lower compositional boundary, i.e., DBE = 0, coincides with the abscissa of a plot of DBE versus carbon number and corresponds to compounds with general formula, CcH2c+2+nNnOoSs.  The upper boundary is determined by the maximally condensed aromatic structures and defines a 'planar aromatic limit�.  However, synthetically possible non-planar aromatic structures formed by the introduction of five-member rings surrounded by six-member rings (e.g., bucky-bowls) and can cross that boundary. Although no such molecules have yet been reported in petroleum mass spectra, our generalized linear equation derived for the 'planar aromatic limit' is still valid for the largest known synthetic buckybowl structure.  Work supported by NSF DMR-06-54118 and the State of Florida.Keywords:  petroleum, petroleomics, Fourier Transform, Ion Cyclotron Resonance, ICR, FT-ICR, FTMS, aromaticity.

Compositional space boundaries for organic compounds

242nd National Meeting (2011)

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