A Contribution to the Harmonization of Non-targeted NMR Methods for Data-Driven Food Authenticity Assessment
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A Contribution to the Harmonization of Non-targeted NMR Methods for Data-Driven Food Authenticity Assessment Vito Gallo 1,2 & Rosa Ragone 1,2 & Biagia Musio 1 & Stefano Todisco 1,2 & Antonino Rizzuti 2 & Piero Mastrorilli 1,2 & Stefania Pontrelli 2 & Nicola Intini 2,4 & Pasquale Scapicchio 3,5 & Maurizio Triggiani 6 & Antonello Pascazio 6 & Carlos Cobas 7 & Silvia Mari 7 & Cristiano Garino 8 & Marco Arlorio 8 & Domenico Acquotti 9 & Cristina Airoldi 10 & Fabio Arnesano 11 & Michael Assfalg 12 & Andersson Barison 13 & Francesca Benevelli 14,15 & Anna Borioni 16 & Laura Ruth Cagliani 17 & Luca Casadei 18 & Flaminia Cesare Marincola 19 & Kim Colson 20 & Roberto Consonni 17 & Gabriele Costantino 9 & Mauro Andrea Cremonini 21 & Silvia Davalli 22 & Iola Duarte 23 & Sophie Guyader 24 & Erwann Hamon 25 & Maren Hegmanns 26 & Raffaele Lamanna 27 & Francesco Longobardi 11 & Domenico Mallamace 28 & Stefano Mammi 29 & Michelle Markus 20 & Leociley Rocha Alencar Menezes 13 & Salvatore Milone 30 & Dolores Molero-Vilchez 31 & Adele Mucci 32 & Claudia Napoli 14 & Maria Cecilia Rossi 33 & Elena Sáez-Barajas 31 & Francesco Savorani 34 & Elisabetta Schievano 29 & Fabio Sciubba 18 & Anatoly Sobolev 35 & Panteleimon G. Takis 36,37 & Freddy Thomas 24 & Palmira Villa-Valverde 31 & Mario Latronico 1,2 Received: 11 August 2019 / Accepted: 31 October 2019 # Springer Science+Business Media, LLC, part of Springer Nature 2019
Abstract Spectroscopic non-targeted methods are gaining ever-growing importance in quality control and authenticity assessment of food products because of their strong potential for identification of specific features of the products by data-driven classifiers. One of the factors hampering the diffusion of spectroscopic non-targeted methods and data-driven classifiers is the lack of harmonized guidelines for their development and validation. In particular, to date, neither conditions to directly compare spectra recorded by different spectrometers nor studies demonstrating the statistical equivalence of the spectra are available. Among the spectroscopic analytical techniques suitable for the development of non-targeted methods, nuclear magnetic resonance (NMR) offers the unique opportunity to generate statistically equivalent signals. In this paper, the feasibility of NMR spectroscopy to generate statistically equivalent NMR signals from a number of different spectrometers was demonstrated for complex mixtures (aqueous extracts of wheat and flour) by organizing an inter-laboratory comparison involving 36 NMR spectrometers. Univariate statistics along with multivariate analysis were exploited to establish unbiased criteria for assessing the statistical equivalence of the NMR signals. The aspects affecting the signal equivalence were investigated, and possible solutions to reduce the extent of the human error were proposed and applied with satisfactory results. This study furnishes the scientific community with an appropriate and easy procedure to validate non-targeted NMR methods and provides error values to be used as a re
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