Artículo
Mass spectrometry fingerprinting coupled to National Institute of Standards and Technology Mass Spectral search algorithm for pattern recognition
Martínez Lozano Sinues, Pablo; Alonso Salces, Rosa Maria
; Zingaro, Lorenzo; Finiguerra, Alessandro; Holland, Margaret V.; Guillou, Claude; Cristoni, Simone
Fecha de publicación:
11/2012
Editorial:
Elsevier Science
Revista:
Analytica Chimica Acta
ISSN:
0003-2670
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
A new analytical strategy based on mass spectrometry fingerprinting combined with the NIST-MS search program for pattern recognition is evaluated and validated. A case study dealing with the tracing of the geographical origin of virgin olive oils (VOOs) proves the capabilities of mass spectrometry fingerprinting coupled with NIST-MS search program for classification. The volatile profiles of 220 VOOs from Liguria and other Mediterranean regions were analysed by secondary electrospray ionization-mass spectrometry (SESI-MS). MS spectra of VOOs were classified according to their origin by the freeware NIST-MS search v 2.0. The NIST classification results were compared to well-known pattern recognition techniques, such as linear discriminant analysis (LDA), partial least-squares discriminant analysis (PLS-DA), k-nearest neighbours (kNN), and counter-propagation artificial neural networks (CP-ANN). The NIST-MS search program predicted correctly 96% of the Ligurian VOOs and 92% of the non-Ligurian ones of an external independent data set; outperforming the traditional chemometric techniques (prediction abilities in the external validation achieved by kNN were 88% and 84% for the Ligurian and non-Ligurian categories respectively). This proves that the NIST-MS search software is a useful classification tool.
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Articulos(OCA PQUE. CENTENARIO)
Articulos de OFICINA DE COORDINACION ADMINISTRATIVA PQUE. CENTENARIO
Articulos de OFICINA DE COORDINACION ADMINISTRATIVA PQUE. CENTENARIO
Citación
Martínez Lozano Sinues, Pablo; Alonso Salces, Rosa Maria; Zingaro, Lorenzo; Finiguerra, Alessandro; Holland, Margaret V.; et al.; Mass spectrometry fingerprinting coupled to National Institute of Standards and Technology Mass Spectral search algorithm for pattern recognition; Elsevier Science; Analytica Chimica Acta; 755; 11-2012; 28-36
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