Performance assessment in fingerprinting and multi component quantitative NMR analyses

Title: Performance assessment in fingerprinting and multi component quantitative NMR analyses
Authors: Vito Gallo, Nicola Intini, Piero Mastrorilli, Mario Latronico, Pasquale Scapicchio, Maurizio Triggiani, Vitoantonio Bevilacqua, Paolo Fanizzi, Domenico Acquotti, Cristina Airoldi, Fabio Arnesano, Michael Assfalg, Francesca Benevelli, Davide Bertelli,
Date: 2015/06/01
Reference: Anal. Chem., Just Accepted Manuscript Publication Date (Web): May 28, 2015
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An Inter-laboratory comparison (ILC) that establishes QC indicators suitable for multi-component qNMR

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.

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