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

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.; Cesare Marincola, F.; Chalasani, D.; Consonni, R.; Dambruoso, P.; Davalli, S.; David, T.; Diehl, B.; Donarski, J.; Gil, A. M.; Gobetto, R.; Goldoni, L.; Hamon, E.; Harwood, J. S.; Kobrlova, A.; Longobardi, F.; Luisi, R.; Mallamace, D.; Mammi, S.; Martin-Biran, M.; Mazzei, P.; Mele, A.; Milone, S.; Molero Vilchez, D.; Mulder, R. J.; Napoli, C.; Ragno, D.; Randazzo, A.; Rossi, M. C.; Rotondo, A.; Sackus, A.; Saez Barajas, E.; Schievano, E.; Sitaram, B.; Stevanato, L.; Takis, P. G.; Teipel, J.; Thomas, F.; Torregiani, E.; Valensin, D.; Veronesi, M.; Warren, J.; Wist, J.; Zailer-Hafer, E.; Zuccaccia, C.; Gallo, V.

doi:10.1016/j.talanta.2020.120855

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.

A community-built calibration system: The case study of quantification of metabolites in grape juice by qNMR spectroscopy / 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.; Cesare Marincola, F.; Chalasani, D.; Consonni, R.; Dambruoso, P.; Davalli, S.; David, T.; Diehl, B.; Donarski, J.; Gil, A. M.; Gobetto, R.; Goldoni, L.; Hamon, E.; Harwood, J. S.; Kobrlova, A.; Longobardi, F.; Luisi, R.; Mallamace, D.; Mammi, S.; Martin-Biran, M.; Mazzei, P.; Mele, A.; Milone, S.; Molero Vilchez, D.; Mulder, R. J.; Napoli, C.; Ragno, D.; Randazzo, A.; Rossi, M. C.; Rotondo, A.; Sackus, A.; Saez Barajas, E.; Schievano, E.; Sitaram, B.; Stevanato, L.; Takis, P. G.; Teipel, J.; Thomas, F.; Torregiani, E.; Valensin, D.; Veronesi, M.; Warren, J.; Wist, J.; Zailer-Hafer, E.; Zuccaccia, C.; Gallo, V.. - In: TALANTA. - ISSN 0039-9140. - 214:(2020), p. 120855. [10.1016/j.talanta.2020.120855]