DATA ANALYSIS OF MASS SPECTRA OF COMPLEX CARBONACEUS MIXTURES

Mass spectrometry has currently achieved a mass resolution capable of discerning chemical composition and structure in complex mixtures, especially when applied in combination with chromatographic separation. 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. Applications of mathematical methods, capable of rapid and repeatable processing of mass spectral data are emerging. The present work suggests the use of a mathematical approach "editable" from the users and simple to use (Origin 8.0, a commercial graphic software has been used) to have information on correlation and gaps in peak sequences of mass spectra. In the present work, Fast Fourier Transform (FFT) and Autocorrelation Function (AF) analyses have been firstly tested on mass spectra of standard materials like polystyrenes of different masses, standard PAH mixtures, water clusters. After then, FFT and AF have been applied to other samples of higher complexity and practical use as anthracene oil, naphthalene pitche, combustion-formed samples in order to individuate periodicities that can indicate preferential growth routes and/or fragmentation patterns related to the chemical composition.