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NMR AND CHEMOMETRICS: A POWERFUL COMBINATION FOR FOOD ANALYSIS

Baden-Württemberg Chemische und Veterinäruntersuchungsämter. Eighth Winter Symposium on Chemometrics 2012. NMR AND CHEMOMETRICS: A POWERFUL COMBINATION FOR FOOD ANALYSIS. Yulia B. Monakhova, Hartmut Schäfer , Eberhard Humpfer, Manfred Spraul , Thomas Kuballa, Dirk W. Lachenmeier.

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NMR AND CHEMOMETRICS: A POWERFUL COMBINATION FOR FOOD ANALYSIS

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  1. Baden-Württemberg Chemische und Veterinäruntersuchungsämter Eighth Winter Symposium on Chemometrics 2012 NMR AND CHEMOMETRICS: A POWERFUL COMBINATION FOR FOOD ANALYSIS Yulia B. Monakhova, Hartmut Schäfer, Eberhard Humpfer, Manfred Spraul, Thomas Kuballa, Dirk W. Lachenmeier Bruker Biospin GmbH, Germany State University, Saratov, Russia

  2. NMR for chemometric applications in food analysis 1. The high spectral information of NMR provides ideal conditions for non-targeted analysis and the opportunity for chemometric discrimination 2. Modern NMR has reached sensitivity down to ppm-range 3. High throughput (minimal sample preparation, fast spectra aquasition and processing) is extremely efficient when dealing with a high number of samples to be analyzed using multivariate methods

  3. Sample preparation Addition of proper solvent and reference compound pH adjustment (soft drinks, wine) Additional steps Solvent extraction (pine nuts) Hydrolysis/fat extraction (fish, cheese, meat)

  4. Sucrose without water suppression

  5. Sucrose with water suppression

  6. Alcohol: Eightfold suppression Y. B. Monakhova, H. Schäfer, E. Humpfer, M. Spraul, T. Kuballa, D.W. Lachenmeier. Application of automated eightfold suppression of water and ethanol signals in 1H NMR to provide sensitivity for analyzing alcoholic beverages. Magnetic resonance in chemistry. 2011. 49, 734–739

  7. Performance of the 8-fold suppression: methanol

  8. Data preparation for chemometrics Fourier transformation (FT) Baseline and phase correction and referencing

  9. Peak to peak variations

  10. Bucketing

  11. PC3 PC2 PC1 Chemometric methods • data reduction: PCA - Principal Component Analysis • classification: SIMCA – Soft Independent Modeling of Class Analogy; PLS-DA – Partial Least Squares - Discriminant Analysis; LDA - Linear Discriminant Analysis; SVM - Support Vector Machine - quantitative analysis: PLS - Partial Least Squares; PCR – Principal Component Regression - resolution of overlaped signals: MCR – Multivariate Curve Resolution ICA – Independent Component Analysis

  12. Applications: unrecorded alcohol Y. B. Monakhova, T. Kuballa, D. W. Lachenmeier. (2012) Nontargeted NMR Analysis to Rapidly Detect Hazardous Substances in Alcoholic Beverages. Applied Magnetic Resonance, DOI 10.1007/s00723-011-0309-2

  13. Applications: quantification of ethyl carbamate in spirits

  14. PLS models for ethyl carbamate (10 - 6.0 ppm) Y. B. Monakhova, T. Kuballa, D.W. Lachenmeier (2012) Rapid quantification of ethyl carbamate in spirits using NMR spectroscopy and chemometrics. ISRN Analytical Chemistry, Volume 2012, Article ID 989174, 5 pages doi:10.5402/2012/989174

  15. Applications: milk Y. B. Monakhova, T. Kuballa, J. Leitz, C. Andlauer, D.W. Lachenmeier (2012) NMR Screening of milk, lactose-free milk and milk substitutes based on soy and grains to validate nutrition labeling. Dairy Science and Technology (92):109–120

  16. Classification methods

  17. PLS correlation between labeling parameters and NMR spectra

  18. Applications: Pine nuts (Pinus Pinea) • The first case of adverse effects of pine nut consumption has been reported in 2001 in Belgium. Later it is called „Pine Nut Syndrome“ (PNS) • PNS is characterized as a bitter, metallic taste disturbance, developing 1-3 days after consumption and lasting for days or weeks. • A mechanism or specific cause has yet to be identified

  19. 1H NMR - Origin H. Kobler, Y. B. Monakhova, T. Kuballa, C. Tschiersch, J. Vancutsem, G. Thielert, A. Mohring, D. W. Lachenmeier (2011) Nuclear magnetic resonance spectroscopy and chemometrics to identify pine nuts that cause taste disturbance. Journal of agricultural and food chemistry. 59 (13): 6877-6881.

  20. Applications: Cola beverages P. Maes, Y. B. Monakhova, T. Kuballa, H. Reusch, D. W. Lachenmeier. Qualitative and quantitative control of carbonated cola beverages using 1H NMR Spectroscopy (2012) Journal of agricultural and food chemistry, accepted

  21. Resolution of of overlaped signals MILCA - Mutual Information Least Dependent Component Analysis

  22. Conclusions • NMR and chemometrics represents a robust method for checking the food authenticity (geographical origin, the species of plant and animal, labeling validation, etc.) • NMR spectroscopy combined with chemometric methods can be successfully used for quantification of substances whose resonances overlap with signals of other compounds • NMR spectroscopy and chemometrics is judged as suitable for the rapid routine analysis of food and the application range will be extended to further matrices in the future.

  23. Thanks for your attention!!! Contact: yul-monakhova@mail.ru

  24. PLS correlation between data of reference analysis and NMR spectra a overlapped signal, not possible to quantify with integration

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