1. A community-built calibration system: The case study of quantification of metabolites in grape juice by qNMR spectroscopy
- Author
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Ales Čamra, John Warren, Taylor David, Dinesh Chalasani, Daniele Ragno, Jan Teipel, Tommaso Di Noia, Aurimas Bieliauskas, Elina Zailer-Hafer, Stefano Todisco, Domenico Acquotti, Lorraine M. Bateman, James Donarski, Piero Mastrorilli, Rosa Ragone, Cristina Airoldi, John S. Harwood, Michael Assfalg, Dolores Molero Vilchez, Francesco Longobardi, Magali Martin-Biran, Elisabetta Schievano, Domenico Mallamace, Elisabetta Torregiani, Biagia Musio, Stefania Pontrelli, Paolo Dambruoso, Marina Veronesi, Livio Stevanato, Augusta Caligiani, Erwann Hamon, Maurizio Triggiani, Davide Bertelli, Flaminia Cesare Marincola, Stefano Mammi, Bernd Diehl, Vito Gallo, Daniela Valensin, Bhavaraju Sitaram, Alessandro Barge, Claudia Di Napoli, Elena Sáez Barajas, Pasquale Scapicchio, Emanuela Callone, Antonino Rizzuti, Panteleimon G. Takis, Fabio Bertocchi, Anna Borioni, Cristiano Zuccaccia, Maria Cecilia Rossi, Mario Latronico, Andrea Kobrlová, Luca Goldoni, Nicola Intini, Freddy Thomas, Roberto Gobetto, Renzo Luisi, Ana M. Gil, Pierluigi Mazzei, Julien Wist, Roberto Consonni, Francesca Benevelli, Algirdas Šačkus, Antonio Randazzo, Salvatore Milone, Archimede Rotondo, Roger J. Mulder, Silvia Davalli, Andrea Mele, 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, Čamra, A, Cesare Marincola, F, Chalasani, D, Consonni, R, Dambruoso, P, Davalli, S, David, T, Diehl, B, Donarski, J, Gil, A, Gobetto, R, Goldoni, L, Hamon, E, Harwood, J, Kobrlová, A, Longobardi, F, Luisi, R, Mallamace, D, Mammi, S, Martin-Biran, M, Mazzei, P, Mele, A, Milone, S, Molero Vilchez, D, Mulder, R, Napoli, C, Ragno, D, Randazzo, A, Rossi, M, Rotondo, A, Šačkus, A, Sáez Barajas, E, Schievano, E, Sitaram, B, Stevanato, L, Takis, P, Teipel, J, Thomas, F, Torregiani, E, Valensin, D, Veronesi, M, Warren, J, Wist, J, Zailer-Hafer, E, Zuccaccia, C, Gallo, V, 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., and Gallo, V.
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Analyte ,Magnetic Resonance Spectroscopy ,Traceability ,qNMR Interlaboratory comparison Calibration Multiple regression Validation Food quality control ,02 engineering and technology ,01 natural sciences ,Analytical Chemistry ,NO ,Food quality control ,Matrix (chemical analysis) ,Interlaboratory comparison ,Validation ,CHIM/06 - CHIMICA ORGANICA ,Calibration ,Calibration, Food quality control, Interlaboratory comparison, Multiple regression, qNMR, Validation ,Vitis ,qNMR ,Multiple regression ,qNMR, Interlaboratory comparison, Calibration, Multiple regression, Validation, Food quality control ,Spectroscopy ,Fruit and Vegetable Juices ,Reproducibility ,Spectrometer ,Chemistry ,010401 analytical chemistry ,Analytical technique ,021001 nanoscience & nanotechnology ,0104 chemical sciences ,qNMR, interlaboratory comparison ,Fruit and Vegetable Juice ,0210 nano-technology ,Biological system - 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.
- Published
- 2020