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Application of (1)h NMR and multivariate statistics for screening complex mixtures: quality control and authenticity
Adrian J Charlton1, William H H Farrington, Paul Brereton
1Department for Environment, Food and Rural Affairs, Central Science Laboratory, Sand Hutton, York YO41 1LZ, United Kingdom. adrian.charlton@csl.gov.uk
Abstract:
Principal components analysis (PCA) followed by linear discriminant analysis (LDA) of the nuclear magnetic resonance (NMR) spectra from 98 instant spray-dried coffees, obtained from 3 different producers, correctly attributed 99% of the samples to their manufacturer. Blind testing of the PCA model with a further 36 samples of instant coffee resulted in a 100% success rate in identifying the samples from the 3 manufacturers. Coffees from one manufacturer were also assigned into 2 groups using these techniques, and the compound 5-(hydroxymethyl)-2-furaldehyde was identified as the primary marker of differentiation.