A community-built calibration system: The case study of quantification of metabolites in grape juice by qNMR spectroscopy
authors 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
nationality International
journal TALANTA
author keywords qNMR; Interlaboratory comparison; Calibration; Multiple regression; Validation; Food quality control
abstract 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.
publisher ELSEVIER
issn 0039-9140
isbn 1873-3573
year published 2020
volume 214
digital object identifier (doi) 10.1016/j.talanta.2020.120855
web of science category Chemistry, Analytical
subject category Chemistry
unique article identifier WOS:000525713300015
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journal impact factor 5.339
5 year journal impact factor 4.711
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