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 R., Casadei, Luca, Cesare Marincola, Flaminia, Colafemmina, Giuseppe, Consonni, Roberto, Cosentino, Cesare, Davalli, Silvia, De Pascali, Sandra A., 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, Rizzuti, Antonio, Rocchigiani, Luca, Schievano, Elisabetta, Sciubba, Fabio, Sobolev, Anatoly, Tenori, Leonardo and Valerio, Mariacristina (2015) Performance Assessment in Fingerprinting and Multi Component Quantitative NMR Analyses. Analytical Chemistry, 87 (13). pp. 6709-6717. ISSN 0003-2700

PDF (Accepted_Manuscript) - Accepted Version
Download (502kB) | Preview


An interlaboratory comparison (ILC) was organized with the aim to set up quality control indicators suitable for multicomponent quantitative analysis by nuclear magnetic resonance (NMR) spectroscopy. A total of 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 a 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.

Item Type: Article
Faculty \ School: Faculty of Science > School of Chemistry
Related URLs:
Depositing User: LivePure Connector
Date Deposited: 19 Jun 2019 09:30
Last Modified: 17 Nov 2021 04:10
DOI: 10.1021/acs.analchem.5b00919

Actions (login required)

View Item View Item