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Presentation given at HTC-13 in Bruges, Belgium, on the use of chemometrics in food/fragrance aroma profiling by GC–MS. Starting with an overview of previous approaches to aroma profiling, the presentation goes on to introduce ChromCompare, a new software module for Markes' BenchTOF range of time-of-flight mass spectrometers that allows the automated comparison of complex GC–MS profiles. The principles behind this approach are summarised, and examples given that illustrate the use of ChromCompare to speed up the identification of differences between aroma profiles.
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A fresh approach to chemical profiling of complex flavour and fragrance mixtures
L. McGregor, N. Bukowski, G. Roberts, J. Blanch, P. Henry, B. Green and S. Smith
Outline of presentation
• Chemometrics – why bother?
• QC for the flavour/fragrance industry
• Previous approaches
• ChromCompare®
• What does the future hold?
Chemometrics – why bother?
• Modern technology = complex data sets
Flavour/fragrance industry
• Complex samples
• Adulterants and off-odours
• Rigorous QC methods
Previous approaches
Data acquisition
Peak alignment
Collate peak area data
Pre-processing (normalisation etc.)
Apply statistics
Interpretation of results
Problems with previous approaches
• Where to begin?– PCA, HCA, ANN…– Pre-processing?
• Knowledge level
• Interpretation can be subjective
• Time-consuming
What if…?
Conceptual designAroma profiling of cheese
Conceptual designAroma profiling of cheese
The full presentation can be downloaded from the Markes websitehttp://www.markes.com/Resources/Scientific-publications/Conference-presentations.aspx
