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1. A Contribution to the Harmonization of Non-targeted NMR Methods for Data-Driven Food Authenticity Assessment

Author

Gallo, V, Ragone, R, Musio, B, Todisco, S, Rizzuti, A, Mastrorilli, P, Pontrelli, S, Intini, N, Scapicchio, P, Triggiani, M, Pascazio, A, Cobas, C, Mari, S, Garino, C, Arlorio, M, Acquotti, D, Airoldi, C, Arnesano, F, Assfalg, M, Barison, A, Benevelli, F, Borioni, A, Cagliani, L, Casadei, L, Marincola, F, Colson, K, Consonni, R, Costantino, G, Cremonini, M, Davalli, S, Duarte, I, Guyader, S, Hamon, E, Hegmanns, M, Lamanna, R, Longobardi, F, Mallamace, D, Mammi, S, Markus, M, Menezes, L, Milone, S, Molero-Vilchez, D, Mucci, A, Napoli, C, Rossi, M, Saez-Barajas, E, Savorani, F, Schievano, E, Sciubba, F, Sobolev, A, Takis, P, Thomas, F, Villa-Valverde, P, Latronico, M, Gallo V., Ragone R., Musio B., Todisco S., Rizzuti A., Mastrorilli P., Pontrelli S., Intini N., Scapicchio P., Triggiani M., Pascazio A., Cobas C., Mari S., Garino C., Arlorio M., Acquotti D., Airoldi C., Arnesano F., Assfalg M., Barison A., Benevelli F., Borioni A., Cagliani L. R., Casadei L., Marincola F. C., Colson K., Consonni R., Costantino G., Cremonini M. A., Davalli S., Duarte I., Guyader S., Hamon E., Hegmanns M., Lamanna R., Longobardi F., Mallamace D., Mammi S., Markus M., Menezes L. R. A., Milone S., Molero-Vilchez D., Mucci A., Napoli C., Rossi M. C., Saez-Barajas E., Savorani F., Schievano E., Sciubba F., Sobolev A., Takis P. G., Thomas F., Villa-Valverde P., Latronico M., Gallo, V, Ragone, R, Musio, B, Todisco, S, Rizzuti, A, Mastrorilli, P, Pontrelli, S, Intini, N, Scapicchio, P, Triggiani, M, Pascazio, A, Cobas, C, Mari, S, Garino, C, Arlorio, M, Acquotti, D, Airoldi, C, Arnesano, F, Assfalg, M, Barison, A, Benevelli, F, Borioni, A, Cagliani, L, Casadei, L, Marincola, F, Colson, K, Consonni, R, Costantino, G, Cremonini, M, Davalli, S, Duarte, I, Guyader, S, Hamon, E, Hegmanns, M, Lamanna, R, Longobardi, F, Mallamace, D, Mammi, S, Markus, M, Menezes, L, Milone, S, Molero-Vilchez, D, Mucci, A, Napoli, C, Rossi, M, Saez-Barajas, E, Savorani, F, Schievano, E, Sciubba, F, Sobolev, A, Takis, P, Thomas, F, Villa-Valverde, P, Latronico, M, Gallo V., Ragone R., Musio B., Todisco S., Rizzuti A., Mastrorilli P., Pontrelli S., Intini N., Scapicchio P., Triggiani M., Pascazio A., Cobas C., Mari S., Garino C., Arlorio M., Acquotti D., Airoldi C., Arnesano F., Assfalg M., Barison A., Benevelli F., Borioni A., Cagliani L. R., Casadei L., Marincola F. C., Colson K., Consonni R., Costantino G., Cremonini M. A., Davalli S., Duarte I., Guyader S., Hamon E., Hegmanns M., Lamanna R., Longobardi F., Mallamace D., Mammi S., Markus M., Menezes L. R. A., Milone S., Molero-Vilchez D., Mucci A., Napoli C., Rossi M. C., Saez-Barajas E., Savorani F., Schievano E., Sciubba F., Sobolev A., Takis P. G., Thomas F., Villa-Valverde P., and Latronico M.

Abstract

Spectroscopic non-targeted methods are gaining ever-growing importance in quality control and authenticity assessment of food products because of their strong potential for identification of specific features of the products by data-driven classifiers. One of the factors hampering the diffusion of spectroscopic non-targeted methods and data-driven classifiers is the lack of harmonized guidelines for their development and validation. In particular, to date, neither conditions to directly compare spectra recorded by different spectrometers nor studies demonstrating the statistical equivalence of the spectra are available. Among the spectroscopic analytical techniques suitable for the development of non-targeted methods, nuclear magnetic resonance (NMR) offers the unique opportunity to generate statistically equivalent signals. In this paper, the feasibility of NMR spectroscopy to generate statistically equivalent NMR signals from a number of different spectrometers was demonstrated for complex mixtures (aqueous extracts of wheat and flour) by organizing an inter-laboratory comparison involving 36 NMR spectrometers. Univariate statistics along with multivariate analysis were exploited to establish unbiased criteria for assessing the statistical equivalence of the NMR signals. The aspects affecting the signal equivalence were investigated, and possible solutions to reduce the extent of the human error were proposed and applied with satisfactory results. This study furnishes the scientific community with an appropriate and easy procedure to validate non-targeted NMR methods and provides error values to be used as a reference for future studies.

Published
2020

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

3. 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

4. A Contribution to the Harmonization of Non-targeted NMR Methods for Data-Driven Food Authenticity Assessment

Author

Piero Mastrorilli, Michael Assfalg, Vito Gallo, Rosa Ragone, Palmira Villa-Valverde, Iola F. Duarte, Maurizio Triggiani, Anna Borioni, Biagia Musio, Antonello Pascazio, Francesco Longobardi, Silvia Davalli, Elisabetta Schievano, Silvia Mari, Stefania Pontrelli, Cristiano Garino, Cristina Airoldi, Carlos Cobas, Flaminia Cesare Marincola, Adele Mucci, Andersson Barison, Antonino Rizzuti, Erwann Hamon, Michelle Markus, Panteleimon G. Takis, Francesco Savorani, Luca Casadei, Freddy Thomas, Fabio Sciubba, Domenico Acquotti, Anatoly P. Sobolev, Claudia Di Napoli, Kim Colson, Elena Sáez-Barajas, Francesca Benevelli, Nicola Intini, Gabriele Costantino, Leociley R. A. Menezes, Marco Arlorio, Domenico Mallamace, Mauro Andrea Cremonini, Pasquale Scapicchio, Raffaele Lamanna, Sophie Guyader, Stefano Todisco, Maria Cecilia Rossi, Mario Latronico, Laura Ruth Cagliani, Maren Hegmanns, Fabio Arnesano, Dolores Molero-Vílchez, Stefano Mammi, Roberto Consonni, Salvatore Milone, Gallo, V, Ragone, R, Musio, B, Todisco, S, Rizzuti, A, Mastrorilli, P, Pontrelli, S, Intini, N, Scapicchio, P, Triggiani, M, Pascazio, A, Cobas, C, Mari, S, Garino, C, Arlorio, M, Acquotti, D, Airoldi, C, Arnesano, F, Assfalg, M, Barison, A, Benevelli, F, Borioni, A, Cagliani, L, Casadei, L, Marincola, F, Colson, K, Consonni, R, Costantino, G, Cremonini, M, Davalli, S, Duarte, I, Guyader, S, Hamon, E, Hegmanns, M, Lamanna, R, Longobardi, F, Mallamace, D, Mammi, S, Markus, M, Menezes, L, Milone, S, Molero-Vilchez, D, Mucci, A, Napoli, C, Rossi, M, Saez-Barajas, E, Savorani, F, Schievano, E, Sciubba, F, Sobolev, A, Takis, P, Thomas, F, Villa-Valverde, P, Latronico, M, Gallo, V., Ragone, R., Musio, B., Todisco, S., Rizzuti, A., Mastrorilli, P., Pontrelli, S., Intini, N., Scapicchio, P., Triggiani, M., Pascazio, A., Cobas, C., Mari, S., Garino, C., Arlorio, M., Acquotti, D., Airoldi, C., Arnesano, F., Assfalg, M., Barison, A., Benevelli, F., Borioni, A., Cagliani, L. R., Casadei, L., Marincola, F. C., Colson, K., Consonni, R., Costantino, G., Cremonini, M. A., Davalli, S., Duarte, I., Guyader, S., Hamon, E., Hegmanns, M., Lamanna, R., Longobardi, F., Mallamace, D., Mammi, S., Markus, M., Menezes, L. R. A., Milone, S., Molero-Vilchez, D., Mucci, A., Napoli, C., Rossi, M. C., Saez-Barajas, E., Savorani, F., Schievano, E., Sciubba, F., Sobolev, A., Takis, P. G., Thomas, F., Villa-Valverde, P., and Latronico, M.

Subjects
Non targeted, Future studies, Inter-laboratory comparison, Computer science, Food authenticity, Food fingerprinting, Non-targeted analysis, NMR, Validation, Human error, computer.software_genre, 01 natural sciences, Applied Microbiology and Biotechnology, Analytical Chemistry, Data-driven, 0404 agricultural biotechnology, non targeted analysis, inter laboratory comparison, Safety, Risk, Reliability and Quality, Equivalence (measure theory), Non-targeted analysis .NMR, 2. Zero hunger, 010401 analytical chemistry, 04 agricultural and veterinary sciences, Nuclear magnetic resonance spectroscopy, Non-targeted analysi, 040401 food science, 0104 chemical sciences, Identification (information), Food products, Data mining, Safety Research, computer, Food Science
Abstract

Spectroscopic non-targeted methods are gaining ever-growing importance in quality control and authenticity assessment of food products because of their strong potential for identification of specific features of the products by data-driven classifiers. One of the factors hampering the diffusion of spectroscopic non-targeted methods and data-driven classifiers is the lack of harmonized guidelines for their development and validation. In particular, to date, neither conditions to directly compare spectra recorded by different spectrometers nor studies demonstrating the statistical equivalence of the spectra are available. Among the spectroscopic analytical techniques suitable for the development of non-targeted methods, nuclear magnetic resonance (NMR) offers the unique opportunity to generate statistically equivalent signals. In this paper, the feasibility of NMR spectroscopy to generate statistically equivalent NMR signals from a number of different spectrometers was demonstrated for complex mixtures (aqueous extracts of wheat and flour) by organizing an inter-laboratory comparison involving 36 NMR spectrometers. Univariate statistics along with multivariate analysis were exploited to establish unbiased criteria for assessing the statistical equivalence of the NMR signals. The aspects affecting the signal equivalence were investigated, and possible solutions to reduce the extent of the human error were proposed and applied with satisfactory results. This study furnishes the scientific community with an appropriate and easy procedure to validate non-targeted NMR methods and provides error values to be used as a reference for future studies.

Published
2019

5. 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 AM, Gobetto R, Goldoni L, Hamon E, Harwood JS, Kobrlová A, Longobardi F, Luisi R, Mallamace D, Mammi S, Martin-Biran M, Mazzei P, Mele A, Milone S, Molero Vilchez D, Mulder RJ, Napoli C, Ragno D, Randazzo A, Rossi MC, Rotondo A, Šačkus A, Sáez Barajas E, 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, and Gallo V

Subjects
Calibration, Magnetic Resonance Spectroscopy, Fruit and Vegetable Juices analysis, Vitis chemistry
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., (Copyright © 2020 Elsevier B.V. All rights reserved.)

Published
2020
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