Mitigating instrument effects in 60 MHz 1H NMR spectroscopy for authenticity screening of edible oils

Gunning, Yvonne, Taous, Fouad, El Ghali, Tibari, Gibbon, James D., Wilson, E., Brignall, Rachel M. and Kemsley, E. Kate ORCID: https://orcid.org/0000-0003-0669-3883 (2022) Mitigating instrument effects in 60 MHz 1H NMR spectroscopy for authenticity screening of edible oils. Food Chemistry, 370. ISSN 0308-8146

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Abstract

Low field (60 MHz) 1H NMR spectroscopy was used to analyse a large (n = 410) collection of edible oils, including olive and argan, in an authenticity screening scenario. Experimental work was carried out on multiple spectrometers at two different laboratories, aiming to explore multivariate model stability and transfer between instruments. Three modelling methods were employed: Partial Least Squares Discriminant Analysis, Random Forests, and a One Class Classification approach. Clear inter-instrument differences were observed between replicated data collections, sufficient to compromise effective transfer of models based on raw data between instruments. As mitigations to this issue, various data pre-treatments were investigated: Piecewise Direct Standardisation, Standard Normal Variates, and Rank Transformation. Datasets comprised both phase corrected and magnitude spectra, and it was found that that the latter spectral form may offer some advantages in the context of pattern recognition and classification modelling, particularly when used in combination with the Rank Transformation pre-treatment.

Item Type:	Article
Additional Information:	Funding Information: The authors gratefully acknowledge the support of the Biotechnology and Biological Sciences Research Council (BBSRC); this research was funded by the BBSRC Core Capability Grant BB/CCG1860/1. We also thank our collaborators from the FAO/IAEA Coordinated Research Project ‘Field‐deployable Analytical Methods to Assess the Authenticity, Safety and Quality of Food’ (project code D52040) for providing authentic argan oils.
Uncontrolled Keywords:	h nmr,argan oil,authenticity,benchtop nmr spectroscopy,chemometrics,edible oil,olive oil,analytical chemistry,food science ,/dk/atira/pure/subjectarea/asjc/1600/1602
Related URLs:	http://www.scopus.com/inward/record.url?...
Depositing User:	LivePure Connector
Date Deposited:	06 Feb 2023 15:30
Last Modified:	25 Sep 2024 17:09
URI:	https://ueaeprints.uea.ac.uk/id/eprint/91043
DOI:	10.1016/j.foodchem.2021.131333

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