Data analysis of mass spectra of complex PAH-laden mixtures (Abstract/Comunicazione in atti di convegno)

Type
Label
  • Data analysis of mass spectra of complex PAH-laden mixtures (Abstract/Comunicazione in atti di convegno) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Alternative label
  • Apicella B., Alfè M., Gargiulo V., Ciajolo A. (2013)
    Data analysis of mass spectra of complex PAH-laden mixtures
    in COST joint workgroup meeting "Soot and PAH" , Sorrento, 10-12 April 2013, ( COST action CM0901).
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Apicella B., Alfè M., Gargiulo V., Ciajolo A. (literal)
Note
  • Abstract (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Istituto di Ricerche sulla Combustione- CNR, P.le Tecchio, 80. Napoli, Italy (literal)
Titolo
  • Data analysis of mass spectra of complex PAH-laden mixtures (literal)
Abstract
  • 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, direct mass spectrometric analysis is often carried out for mixtures of high molecular weight species where the degradability and low volatility hinders a reliable chromatographic separation. 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 case of organic mixtures derived from fuel treatment, material production processes or from pyrolytic/combustion processes, repetitive periodicities that are signatures of their composition, origin and formation mechanism cannot be individuated at first glance. This motivates the application of mathematical methods, capable of rapid and repeatable processing of mass spectral data that give repeated spacing patterns throughout the entire mass range. In the present work, Fast Fourier Transform (FFT) and Autocorrelation Function (AF) analysis have been applied to mass spectra of complex PAH-laden samples from combustion systems and/or from heavy fossil fuels in order to individuate periodicities that can indicate preferential growth routes and/or fragmentation patterns related to the chemical composition. It has been shown that the application of these methods does not require a specific software created \"ad hoc\", but a commercial graphic software can be used offering a higher flexibility in the parameters choice for data analysis. The potentiality of the simultaneous application of both FFT and AF for spectra interpretation has been firstly tested on mass spectra of standard materials like polystyrenes of different masses and standard PAH mixtures. After then, FFT and AF have been applied to other samples of higher complexity and practical use as anthracene oil, naphthalene oil, pitches, combustion-formed tar and carbon particulates. The effects of peak density and resolution on the two different mathematical methods have been shown revealing that FFT is suitable for higher dense and lesser resolved mass spectra whereas AF is more accurate in the determination of the main periodicity when the spectrum presents few peaks and higher resolution. It has been shown that the application of FFT and AF methods of aromatic- laden mixtures relevant in fuel-treatment and combustion can be useful to give an overall view of their composition in relation to the growth routes from which they originate. (literal)
Prodotto di
Autore CNR

Incoming links:


Autore CNR di
Prodotto
data.CNR.it