Mass Spectrometric Tools for Structure Elucidation of Carbonaceous Materials

Mass spectrometry has currently achieved a mass resolution capable of discerning chemical composition and structure in complex mixtures. However, whatever is the mass spectrometric system used, complex mixtures produce spectra with a huge number of peaks which generally make difficult the data analysis. In the present work, a method involving Fast Fourier Transform (FFT) analysis and a home-made software was applied for interpreting the mass spectra of complex PAH-laden samples derived from combustion systems and from heavy fossil fuels, therby giving information on their composition. Large polycyclic aromatic hydrocarbons (LPAHs) were found to be the major components in the complex mixtures. Iso-abundance plots were introduced to sort and visualize the molecular constituents into different types based on the carbon and double bond equivalence (DBE) numbers. The differences between the different carbonaceous materials could be easily observed by comparing their isoabundance plots.