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Fast Fourier Transform and autocorrelation function for the analysis of complex mass spectra (Articolo in rivista)
- Type
- Label
- Fast Fourier Transform and autocorrelation function for the analysis of complex mass spectra (Articolo in rivista) (literal)
- Anno
- 2013-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1016/j.ijms.2013.01.003 (literal)
- Alternative label
Apicella, B. a , Bruno, A. bd, Wang, X. c, Spinelli, N b (2013)
Fast Fourier Transform and autocorrelation function for the analysis of complex mass spectra
in International journal of mass spectrometry (Print)
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Apicella, B. a , Bruno, A. bd, Wang, X. c, Spinelli, N b (literal)
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- Rivista
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- Note
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- a Istituto di Ricerche per la Combustione-CNR, P.le Tecchio 80, Napoli, Italy
b CNISM and Dipartimento di Scienze Fisiche, Università Degli Studi di Napoli Federico II, Napoli, Italy
c SPIN-CNR, Napoli, Italy
d Italian National Agency for New Technologies, Energy and SustainableEconomic Development (ENEA), Portici (NA), Italy (literal)
- Titolo
- Fast Fourier Transform and autocorrelation function for the analysis of complex mass spectra (literal)
- Abstract
- Mass spectrometry is useful for structural investigation of molecules as it is able to give simultaneously
molecular weight (MW) distributions, chemical functionalities and fragmentation and/or reaction growth
paths. However, in the case of very complex mixtures it can be very difficult to interpret a mass spectrum
and to individuate manually the gap among the peaks.
In the present work, for the first time two mathematical methodologies, Fast Fourier Transform (FFT)
and autocorrelation function (AF), have been applied to the mass spectra analysis of complex carbonaceous
mixtures, like naphthalene pitch and asphaltenes, whose structure and MW are object of pitched
debates in literature. The potentiality of this mathematical approach was shown for improving the spectra
interpretation whichever the mass spectrometer used.
It was found that in general FFT analysis is more accurate with denser peaks and lesser resolved spectra
but fails in accuracy when few/sharp peaks are present. On the other hand, AF analysis is more accurate
in the determination of main periodicities when the spectrum presents just few peaks and a higher
resolution.
Structures and MW have been derived for naphthalene pitch and asphaltenes, on the basis of the match
of their FFT and AF spectra.
Naphthalene pitch was found to be constituted of many compounds arriving up 1000 Da, with different
unsaturation degrees and the presence of naphthenic rings and aliphatic bridges.
Asphaltenes have been found to present a polymeric structure with aromatic moieties with no more
than 4-5 rings linked by aliphatic chains and their MW extending up to 1000 Da. (literal)
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