CINECA IRIS Institutional Research Information System
IRIS è la soluzione IT che facilita la raccolta e la gestione dei dati relativi alle attività e ai prodotti della ricerca. Fornisce a ricercatori, amministratori e valutatori gli strumenti per monitorare i risultati della ricerca, aumentarne la visibilità e allocare in modo efficace le risorse disponibili.
EnglishThis paper describes a signal processing method for comprehensive analysis of the large data set generated by hyphenated GC-MS technique. It is based on the study of the 2D autocovariance function (2D-EACVF) computed on the raw GC-MS data matrix, extending the procedure previously developed for 1D to 2D signals. It appears specifically promising for GC-MS investigation, in particular to single out ordered patterns in complex data: such patterns can be simply identified by visual inspection from deterministic peaks in the 2D-EACVF plot. A case of order along the retention time axis (x = tR) is represented by a horizontal sequence of peaks, located at the same interdistance ΔtR = bx, e.g., bx is the CH2 retention time increment between subsequent terms of an homologous series. The order along the fragment mass axis (y = m/z) contains information on analyte fragmentation patterns. Deterministic peaks appear in the 2D-EACVF plot at Δm/z values corresponding to the most abundant ion fragments - dominating fragments in MS spectrum - or to ions generated by repetitive loss of the same ion fragment, i.e., Δm/z = 14 amu produced by the [CH2] group loss in n-alkanes. Method applicability was tested by processing GC-MS data of organic extracts of atmospheric aerosol samples: attention is focused on identifying and characterizing homologous series of organics, i.e., n-alkanes and n-alkanoic acids, since they are considered molecular tracers able to track the origin and fate of different organics in the environment. © 2010 Elsevier B.V. All rights reserved.
Scheda prodotto non validato
Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo
| Data di pubblicazione: | 2011 | |
| Titolo: | 2D autocovariance function for comprehensive analysis of two-way GC-MS data matrix: Application to environmental samples | |
| Autori: | Pietrogrande, Maria Chiara; Bacco, Dimitri; Marchetti, Nicola; Mercuriali, Mattia; Zanghirati, Gaetano | |
| Rivista: | TALANTA | |
| Parole Chiave: | 2D autocovariance function; Atmospheric aerosol; Environmental chemical tracers; GC-MS data matrix; Signal processing; | |
| Abstract: | This paper describes a signal processing method for comprehensive analysis of the large data set generated by hyphenated GC-MS technique. It is based on the study of the 2D autocovariance function (2D-EACVF) computed on the raw GC-MS data matrix, extending the procedure previously developed for 1D to 2D signals. It appears specifically promising for GC-MS investigation, in particular to single out ordered patterns in complex data: such patterns can be simply identified by visual inspection from deterministic peaks in the 2D-EACVF plot. A case of order along the retention time axis (x = tR) is represented by a horizontal sequence of peaks, located at the same interdistance ΔtR = bx, e.g., bx is the CH2 retention time increment between subsequent terms of an homologous series. The order along the fragment mass axis (y = m/z) contains information on analyte fragmentation patterns. Deterministic peaks appear in the 2D-EACVF plot at Δm/z values corresponding to the most abundant ion fragments - dominating fragments in MS spectrum - or to ions generated by repetitive loss of the same ion fragment, i.e., Δm/z = 14 amu produced by the [CH2] group loss in n-alkanes. Method applicability was tested by processing GC-MS data of organic extracts of atmospheric aerosol samples: attention is focused on identifying and characterizing homologous series of organics, i.e., n-alkanes and n-alkanoic acids, since they are considered molecular tracers able to track the origin and fate of different organics in the environment. © 2010 Elsevier B.V. All rights reserved. | |
| Digital Object Identifier (DOI): | 10.1016/j.talanta.2010.07.056 | |
| Handle: | http://hdl.handle.net/11392/1401912 | |
| Appare nelle tipologie: | 03.1 Articolo su rivista |
File in questo prodotto:
http://hdl.handle.net/11392/1401912
Copyright © 2022