title: Application of (1)h NMR and multivariate statistics for screening complex mixtures: quality control and authenticity of instant coffee.
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.
authors: Department for Environment, Food and Rural Affairs, Central Science Laboratory, Sand Hutton, York YO41 1LZ, United Kingdom. adrian.charlton@csl.gov.uk
authors: Adrian J
authors: AJ
authors: Charlton
authors: William H H
authors: WH
authors: Farrington
authors: Paul
authors: P
authors: Brereton
mesh_terms: D000704:Analysis of Variance; D003069:Coffee / Q000737:chemistry*; D016002:Discriminant Analysis; D005519:Food Preservation; D005662:Furaldehyde / Q000031:analogs & derivatives* / Q000032:analysis; D009682:Magnetic Resonance Spectroscopy; D011786:Quality Control
chemical_list: D003069:Coffee; C008046:5-hydroxymethylfurfural; D005662:Furaldehyde