Application of 1H NMR and multivariate statistics for screening complex mixtures: Quality control and authenticity of instant coffee

Adrian J. Charlton; William H.H. Farrington; Paul Brereton

doi:10.1021/jf011539z

Application of ¹H NMR and multivariate statistics for screening complex mixtures: Quality control and authenticity of instant coffee

Adrian J. Charlton^*, William H.H. Farrington, Paul Brereton

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

125 Citations (Scopus)

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.

Original language	English
Pages (from-to)	3098-3103
Number of pages	6
Journal	Journal of Agricultural and Food Chemistry
Volume	50
Issue number	11
DOIs	https://doi.org/10.1021/jf011539z
Publication status	Published - 22 May 2002
Externally published	Yes

Keywords

Authenticity
Chemometrics
Coffee
LDA
NMR
PCA
Quality assurance

ASJC Scopus subject areas

Chemistry(all)
Agricultural and Biological Sciences(all)

Access to Document

10.1021/jf011539z

Cite this

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title = "Application of 1H 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.",

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author = "Charlton, {Adrian J.} and Farrington, {William H.H.} and Paul Brereton",

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AU - Charlton, Adrian J.

AU - Farrington, William H.H.

AU - Brereton, Paul

PY - 2002/5/22

Y1 - 2002/5/22

N2 - 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.

AB - 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.

KW - Authenticity

KW - Chemometrics

KW - Coffee

KW - LDA

KW - NMR

KW - PCA

KW - Quality assurance

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