An inter-laboratory comparison (ILC) was organized with the aim to set up quality control indicators suitable for multi component quantitative analysis by nuclear magnetic resonance (NMR) spectroscopy. 36 NMR data sets (corresponding to 1260 NMR spectra) were produced by 30 participants using 34 NMR spectrometers. The calibration line method was chosen for the quantification of a five-component model mixture. Results show that quantitative NMR is a robust quantification tool and that 26 out of 36 data sets resulted in statistically equivalent calibration lines for all considered NMR signals. The performance of each laboratory was assessed by means of a new performance index (named Qp-score) which is related to the difference between the experimental and the consensus values of the slope of the calibration lines. Laboratories endowed with Qp-score falling within the suitable acceptability range are qualified to produce NMR spectra that can be considered statistically equivalent in terms of relative intensities of the signals. In addition, the specific response of nuclei to the experimental excitation/relaxation conditions was addressed by means of the parameter named NR. NR is related to the difference between the theoretical and the consensus slopes of the calibration lines and is specific for each signal produced by a well-defined set of acquisition parameters

Performance assessment in fingerprinting and multi component quantitative NMR analyses / Gallo, Vito; Intini, Nicola; Mastrorilli, Piero; Latronico, Mario; Scapicchio, Pasquale; Triggiani, Maurizio; Bevilacqua, Vitoantonio; Fanizzi, Paolo; Acquotti, Domenico; Airoldi, Cristina; Arnesano, Fabio; Assfalg, Michael; Benevelli, Francesca; Bertelli, Davide; Cagliani, Laura Ruth; Casadei, Luca; Marincola, Flaminia Cesare; Colafemmina, Giuseppe; Consonni, Roberto; Cosentino, Cesare; Davalli, Silvia; Pascali, Sandra Angelica De; D'Aiuto, Virginia; Faccini, Andrea; Gobetto, Roberto; Lamanna, Raffaele; Liguori, Francesca; Longobardi, Francesco; Mallamace, Domenico; Mazzei, Pierluigi; Menegazzo, Ileana; Milone, Salvatore; Mucci, Adele; Napoli, Claudia; Pertinhez, Thelma A; Rizzuti, Antonino; Rocchigiani, Luca; Schievano, Elisabetta; Sciubba, Fabio; Sobolev, Anatoly Petrovich; Tenori, Leonardo; Valerio, Mariacristina. - In: ANALYTICAL CHEMISTRY. - ISSN 0003-2700. - STAMPA. - 87:13(2015), pp. 6709-6717. [10.1021/acs.analchem.5b00919]

Performance assessment in fingerprinting and multi component quantitative NMR analyses

BERTELLI, Davide;MUCCI, Adele;
2015

Abstract

An inter-laboratory comparison (ILC) was organized with the aim to set up quality control indicators suitable for multi component quantitative analysis by nuclear magnetic resonance (NMR) spectroscopy. 36 NMR data sets (corresponding to 1260 NMR spectra) were produced by 30 participants using 34 NMR spectrometers. The calibration line method was chosen for the quantification of a five-component model mixture. Results show that quantitative NMR is a robust quantification tool and that 26 out of 36 data sets resulted in statistically equivalent calibration lines for all considered NMR signals. The performance of each laboratory was assessed by means of a new performance index (named Qp-score) which is related to the difference between the experimental and the consensus values of the slope of the calibration lines. Laboratories endowed with Qp-score falling within the suitable acceptability range are qualified to produce NMR spectra that can be considered statistically equivalent in terms of relative intensities of the signals. In addition, the specific response of nuclei to the experimental excitation/relaxation conditions was addressed by means of the parameter named NR. NR is related to the difference between the theoretical and the consensus slopes of the calibration lines and is specific for each signal produced by a well-defined set of acquisition parameters
2015
10-giu-2015
87
13
6709
6717
Performance assessment in fingerprinting and multi component quantitative NMR analyses / Gallo, Vito; Intini, Nicola; Mastrorilli, Piero; Latronico, Mario; Scapicchio, Pasquale; Triggiani, Maurizio; Bevilacqua, Vitoantonio; Fanizzi, Paolo; Acquotti, Domenico; Airoldi, Cristina; Arnesano, Fabio; Assfalg, Michael; Benevelli, Francesca; Bertelli, Davide; Cagliani, Laura Ruth; Casadei, Luca; Marincola, Flaminia Cesare; Colafemmina, Giuseppe; Consonni, Roberto; Cosentino, Cesare; Davalli, Silvia; Pascali, Sandra Angelica De; D'Aiuto, Virginia; Faccini, Andrea; Gobetto, Roberto; Lamanna, Raffaele; Liguori, Francesca; Longobardi, Francesco; Mallamace, Domenico; Mazzei, Pierluigi; Menegazzo, Ileana; Milone, Salvatore; Mucci, Adele; Napoli, Claudia; Pertinhez, Thelma A; Rizzuti, Antonino; Rocchigiani, Luca; Schievano, Elisabetta; Sciubba, Fabio; Sobolev, Anatoly Petrovich; Tenori, Leonardo; Valerio, Mariacristina. - In: ANALYTICAL CHEMISTRY. - ISSN 0003-2700. - STAMPA. - 87:13(2015), pp. 6709-6717. [10.1021/acs.analchem.5b00919]
Gallo, Vito; Intini, Nicola; Mastrorilli, Piero; Latronico, Mario; Scapicchio, Pasquale; Triggiani, Maurizio; Bevilacqua, Vitoantonio; Fanizzi, Paolo; Acquotti, Domenico; Airoldi, Cristina; Arnesano, Fabio; Assfalg, Michael; Benevelli, Francesca; Bertelli, Davide; Cagliani, Laura Ruth; Casadei, Luca; Marincola, Flaminia Cesare; Colafemmina, Giuseppe; Consonni, Roberto; Cosentino, Cesare; Davalli, Silvia; Pascali, Sandra Angelica De; D'Aiuto, Virginia; Faccini, Andrea; Gobetto, Roberto; Lamanna, Raffaele; Liguori, Francesca; Longobardi, Francesco; Mallamace, Domenico; Mazzei, Pierluigi; Menegazzo, Ileana; Milone, Salvatore; Mucci, Adele; Napoli, Claudia; Pertinhez, Thelma A; Rizzuti, Antonino; Rocchigiani, Luca; Schievano, Elisabetta; Sciubba, Fabio; Sobolev, Anatoly Petrovich; Tenori, Leonardo; Valerio, Mariacristina
File in questo prodotto:
File Dimensione Formato  
acs.analchem2015def.pdf

Accesso riservato

Descrizione: articolo
Tipologia: Versione pubblicata dall'editore
Dimensione 1.27 MB
Formato Adobe PDF
1.27 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
POST PRINT_Performance assessment in fingerprinting and multi component.pdf

Open access

Tipologia: Versione dell'autore revisionata e accettata per la pubblicazione
Dimensione 490.32 kB
Formato Adobe PDF
490.32 kB Adobe PDF Visualizza/Apri
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1072218
Citazioni
  • ???jsp.display-item.citation.pmc??? 10
  • Scopus 46
  • ???jsp.display-item.citation.isi??? 37
social impact