Application of a high-throughput process analytical technology metabolomics pipeline to Port wine forced ageing process

•A process analytical technology pipeline for GC–MS data processing is proposed.•MetAlign™ software was used to chromatograms preprocessing before multivariate analysis.•Metabolites related to Port wine degradation in “forced ageing” can be identified.•Kinetical correlations between metabolites prom...

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Bibliographic Details
Published in:Food chemistry 2014-01, Vol.143, p.384-391
Main Authors: Castro, Cristiana C., Martins, R.C., Teixeira, José A., Silva Ferreira, António C.
Format: Article
Language:English
Subjects:
Alcoholism and acute alcohol poisoning
Biological and medical sciences
Co-expression
Forced ageing
Gas Chromatography-Mass Spectrometry - methods
GC–MS
High-Throughput Screening Assays - methods
Medical sciences
Metabolomics - methods
Multivariate analysis
Port wine
Time Factors
Toxicology
Vitaceae
Wine - analysis
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Summary:•A process analytical technology pipeline for GC–MS data processing is proposed.•MetAlign™ software was used to chromatograms preprocessing before multivariate analysis.•Metabolites related to Port wine degradation in “forced ageing” can be identified.•Kinetical correlations between metabolites promote the network reconstruction.•The pipeline can be extended to other fields increasing the knowledge about it. Metabolomics aims at gathering the maximum amount of metabolic information for a total interpretation of biological systems. A process analytical technology pipeline, combining gas chromatography–mass spectrometry data preprocessing with multivariate analysis, was applied to a Port wine “forced ageing” process under different oxygen saturation regimes at 60°C. It was found that extreme “forced ageing” conditions promote the occurrence of undesirable chemical reactions by production of dioxane and dioxolane isomers, furfural and 5-hydroxymethylfurfural, which affect the quality of the final product through the degradation of the wine aromatic profile, colour and taste. Also, were found high kinetical correlations between these key metabolites with benzaldehyde, sotolon, and many other metabolites that contribute for the final aromatic profile of the Port wine. The use of the kinetical correlations in time-dependent processes as wine ageing can further contribute to biological or chemical systems monitoring, new biomarkers discovery and metabolic network investigations.
ISSN:0308-8146
1873-7072
DOI:10.1016/j.foodchem.2013.07.138