title: Mass spectrometry fingerprinting coupled to National Institute of Standards and Technology Mass Spectral search algorithm for pattern recognition.
abstract: 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.
authors.affiliation: National Research Council-Institute for Biomedical Technologies, Segrate, MI, Italy. pablo.mlsinues@gmail.com
authors.forename: Pablo Martínez-Lozano
authors.initials: PM
authors.lastname: Sinues
authors.forename: Rosa M
authors.initials: RM
authors.lastname: Alonso-Salces
authors.forename: Lorenzo
authors.initials: L
authors.lastname: Zingaro
authors.forename: Alessandro
authors.initials: A
authors.lastname: Finiguerra
authors.forename: Margaret V
authors.initials: MV
authors.lastname: Holland
authors.forename: Claude
authors.initials: C
authors.lastname: Guillou
authors.forename: Simone
authors.initials: S
authors.lastname: Cristoni
mesh_terms: D000465:Algorithms; D005843:Geography; D013058:Mass Spectrometry; D009822:Oils, Volatile / Q000737:chemistry*; D000069463:Olive Oil; D010363:Pattern Recognition, Automated; D010938:Plant Oils / Q000737:chemistry* / Q000145:classification*; D012015:Reference Standards; D015203:Reproducibility of Results; D014481:United States; D037041:United States Government Agencies
chemical_list: D009822:Oils, Volatile; D000069463:Olive Oil; D010938:Plant Oils