A community-built calibration system: The case study of quantification of metabolites in grape juice by qNMR spectroscopy


Nuclear Magnetic Resonance (NMR) is an analytical technique extensively used in almost every chemical laboratory for structural identification. This technique provides statistically equivalent signals in spite of using spectrometer with different hardware features and is successfully used for the traceability and quantification of analytes in food samples. Nevertheless, to date only a few internationally agreed guidelines have been reported on the use of NMR for quantitative analysis. The main goal of the present study is to provide a methodological pipeline to assess the reproducibility of NMR data produced for a given matrix by spectrometers from different manufacturers, with different magnetic field strengths, age and hardware configurations. The results have been analyzed through a sequence of chemometric tests to generate a community-built calibration system which was used to verify the performance of the spectrometers and the reproducibility of the predicted sample concentrations.



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Musio, B; Ragone, R; Todisco, S; Rizzuti, A; Latronico, M; Mastrorilli, P; Pontrelli, S; Intini, N; Scapicchio, P; Triggiani, M; Di Noia, T; Acquotti, D; Airoldi, C; Assfalg, M; Barge, A; Bateman, L; Benevelli, F; Bertelli, D; Bertocchi, F; Bieliauskas, A; Borioni, A; Caligiani, A; Callone, E; Camra, A; Marincola, FC; Chalasani, D; Consonni, R; Dambruoso, P; Davalli, S; David, T; Diehl, B; Donarski, J; Gil, AM; Gobetto, R; Goldoni, L; Hamon, E; Harwood, JS; Kobrlova, A; Longobardi, F; Luisi, R; Mallamace, D; Mammi, S; Martin-Biran, M; Mazzei, P; Meie, A; Milone, S; Vilchez, DM; Mulder, RJ; Napoli, C; Ragno, D; Randazzo, A; Rossi, MC; Rotondo, A; Sackus, A; Barajas, ES; Schievano, E; Sitaram, B; Stevanato, L; Takis, PG; Teipel, J; Thomas, F; Torregiani, E; Valensin, D; Veronesi, M; Warren, J; Wist, J; Zailer-Hafer, E; Zuccaccia, C; Gallo, V

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This work was supported by Regione Puglia in the framework of Programma Sviluppo Rurale FEASR 2007-2013 Mis. 214 Az. 4 sub az. a) Progetti integrati per la Biodiversita Reg. (CE) 1698/2005 and Programma Sviluppo Rurale FEASR 2014-2020 Mis.10.2.1 Progetti per la conservazione e valorizzazione delle risorse genetiche in agricoltura Reg. (CE) 1305/2013. This research was also developed within the scope of the CICECO-Aveiro Institute of Materials, FCT UID/CTM/50011/2019 project (AMG), financed by Portugal national funds through the FCT/MCTES and partially supported by Infrastructure Project No 022161 (co-financed by FEDER through COMPETE 2020, POCI and PORL and FCT through PIDDAC). AMG is also grateful to the Portugal National NMR Network (PTNMR). CZ thanks the University of Perugia and MIUR (AMIS, Dipartimenti di Eccellenza-2018-2022 program) for financial support.

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