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

Author

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, Biagia, Ragone, Rosa, Todisco, Stefano, Rizzuti, Antonino, Latronico, Mario, Mastrorilli, Piero, Pontrelli, Stefania, Intini, Nicola, Scapicchio, Pasquale, Triggiani, Maurizio, Di Noia, Tommaso, Acquotti, Domenico, Airoldi, Cristina, Assfalg, Michael, Barge, Alessandro, Bateman, Lorraine, Benevelli, Francesca, Bertelli, Davide, Bertocchi, Fabio, Bieliauskas, Aurimas, Borioni, Anna, Caligiani, Augusta, Callone, Emanuela, Čamra, Ales, Cesare Marincola, Flaminia, Chalasani, Dinesh, Consonni, Roberto, Dambruoso, Paolo, Davalli, Silvia, David, Taylor, Diehl, Bernd, Donarski, James, Gil, Ana M., Gobetto, Roberto, Goldoni, Luca, Hamon, Erwann, Harwood, John S., Kobrlová, Andrea, Longobardi, Francesco, Luisi, Renzo, Mallamace, Domenico, Mammi, Stefano, Martin-Biran, Magali, Mazzei, Pierluigi, Mele, Andrea, Milone, Salvatore, Molero Vilchez, Dolores, Mulder, Roger J., Napoli, Claudia, Ragno, Daniele, Randazzo, Antonio, Rossi, Maria Cecilia, Rotondo, Archimede, Šačkus, Algirdas, Sáez Barajas, Elena, Schievano, Elisabetta, Sitaram, Bhavaraju, Stevanato, Livio, Takis, Panteleimon G., Teipel, Jan, Thomas, Freddy, Torregiani, Elisabetta, Valensin, Daniela, Veronesi, Marina, Warren, John, Wist, Julien, Zailer-Hafer, Elina, Zuccaccia, Cristiano, Gallo, Vito, 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, Biagia, Ragone, Rosa, Todisco, Stefano, Rizzuti, Antonino, Latronico, Mario, Mastrorilli, Piero, Pontrelli, Stefania, Intini, Nicola, Scapicchio, Pasquale, Triggiani, Maurizio, Di Noia, Tommaso, Acquotti, Domenico, Airoldi, Cristina, Assfalg, Michael, Barge, Alessandro, Bateman, Lorraine, Benevelli, Francesca, Bertelli, Davide, Bertocchi, Fabio, Bieliauskas, Aurimas, Borioni, Anna, Caligiani, Augusta, Callone, Emanuela, Čamra, Ales, Cesare Marincola, Flaminia, Chalasani, Dinesh, Consonni, Roberto, Dambruoso, Paolo, Davalli, Silvia, David, Taylor, Diehl, Bernd, Donarski, James, Gil, Ana M., Gobetto, Roberto, Goldoni, Luca, Hamon, Erwann, Harwood, John S., Kobrlová, Andrea, Longobardi, Francesco, Luisi, Renzo, Mallamace, Domenico, Mammi, Stefano, Martin-Biran, Magali, Mazzei, Pierluigi, Mele, Andrea, Milone, Salvatore, Molero Vilchez, Dolores, Mulder, Roger J., Napoli, Claudia, Ragno, Daniele, Randazzo, Antonio, Rossi, Maria Cecilia, Rotondo, Archimede, Šačkus, Algirdas, Sáez Barajas, Elena, Schievano, Elisabetta, Sitaram, Bhavaraju, Stevanato, Livio, Takis, Panteleimon G., Teipel, Jan, Thomas, Freddy, Torregiani, Elisabetta, Valensin, Daniela, Veronesi, Marina, Warren, John, Wist, Julien, Zailer-Hafer, Elina, Zuccaccia, Cristiano, and Gallo, Vito

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

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

Author

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.

Subjects
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

5. NMR quantification of 16-O-methylcafestol and kahweol in Coffea canephora var. robusta beans from different geographical origins.

Author

Finotello, C., Forzato, C., Gasparini, A., Mammi, S., Navarini, L., and Schievano, E.

Subjects
*COFFEE beans, *DITERPENES, *CANEPHORES, *NUCLEAR magnetic resonance spectroscopy, *BIOMARKERS
Abstract

Diterpenes have recently received a great deal of interest as tools to investigate the botanical origin of coffee. Specifically, kahweol has been proposed as a marker of Coffea arabica while 16-O-methylcafestol (16-OMC) is a Coffea canephora specific marker and its detection and quantification allow the authenticity of pure C. arabica roasted coffee blends to be assessed. In this study, we evaluated the possibility of the industrial use of the quantification of these diterpenes to assess the relative amounts of the two coffee species in blends. The content of 16-OMC and kahweol was determined in 78 samples (i.e., 39 green and the corresponding 39 roasted beans) of C. canephora from different geographical origins using a recently published NMR approach. Our results show a small natural variability in 16-OMC content for the Asian samples (average content = 1837 ± 113 mg/kg) while a much larger spread was found for the African samples (average content = 1744 ± 322 mg/kg). This large variability prevents the use of 16-OMC to quantify C. canephora in unknown roasted coffee blends. We also show that kahweol cannot be considered a specific C. arabica marker since it was detected almost all coffees beans and quantified in about 30% of the C. canephora samples. [ABSTRACT FROM AUTHOR]

Published
2017
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