Analytical and Bioanalytical Chemistry

, Volume 406, Issue 27, pp 6791–6803 | Cite as

Metabolic fingerprinting based on high-resolution tandem mass spectrometry: a reliable tool for wine authentication?

  • Josep Rubert
  • Ondrej Lacina
  • Carsten Fauhl-Hassek
  • Jana HajslovaEmail author
Paper in Forefront
Part of the following topical collections:
  1. Advanced Food Analysis


Ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (MS) and an alternative technology represented by direct analysis in real time coupled with quadrupole time-of-flight MS were investigated for metabolic fingerprinting of 343 red and white wine samples. Direct injection of pure wine and an extraction procedure optimized for isolation of polyphenols were used to compare different analytical and data handling strategies. After data processing and data pretreatment, principal component analysis was initially used to explore the data structure. Initially, the unsupervised models revealed a notable clustering according to the grape varieties, and therefore supervised orthogonal partial least squares discriminant analysis models were created and validated for separation of red and white wines according to the grape variety. The validated orthogonal partial least squares discriminant analysis models based on data (ions) recorded in positive ionization mode were able to classify correctly 95 % of samples. In parallel, authentication parameters, such as origin and vintage, were evaluated, and they are discussed. A tentative identification of markers was performed using accurate mass measurement of MS and MS/MS spectra, different software packages and different online libraries. In this way, different flavonol glucosides and polyphenols were identified as wine markers according to the grape varieties.


Wine Polyphenols Metabolic fingerprinting Ultra-high-performance liquid chromatography–quadrupole time-of-flight mass spectrometry Direct analysis in real time–quadrupole time-of-flight mass spectrometry Chemometrics 



The authors thank the Federal Institute for Risk Assessment and Carsten Fauhl-Hassek for the wine authentication project and sampling. The authors also thank Brian Musselman at IonSense for the kind loan of the DART SVP ion source used in the experiments.


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Copyright information

© Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  • Josep Rubert
    • 1
  • Ondrej Lacina
    • 1
  • Carsten Fauhl-Hassek
    • 2
  • Jana Hajslova
    • 1
    Email author
  1. 1.Department of Food Analysis and Nutrition, Faculty of Food and Biochemical TechnologyInstitute of Chemical Technology PraguePrague 6Czech Republic
  2. 2.Federal Institute for Risk AssessmentBerlinGermany

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