Chemiomics: Network Reconstruction and Kinetics of Port Wine Aging

Journal Article · Wed Feb 11 00:00:00 EST 2015 · Journal of Agricultural and Food Chemistry

DOI:https://doi.org/10.1021/jf5055084· OSTI ID:1339390

Monforte, Ana Rita ^[1]; Jacobson, Dan ^[2]; Silva Ferreira, A. C. ^[3]

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1. Catholic Univ. of Portugal, Porto (Portugal). School of Biotechnology. Center for Biotechnology and Fine Chemistry (CBQF)
2. Stellenbosch Univ. (South Africa). Inst. for Wine Biotechnology (IWBT)
3. Catholic Univ. of Portugal, Porto (Portugal). School of Biotechnology. Center for Biotechnology and Fine Chemistry (CBQF); Stellenbosch Univ. (South Africa). Inst. for Wine Biotechnology (IWBT)

Network reconstruction (NR) has proven to be useful in the detection and visualization of relationships among the compounds present in a Port wine aging data set. This view of the data provides a considerable amount of information with which to understand the kinetic contexts of the molecules represented by peaks in each chromatogram. The aim of this paper was to use NR together with the determination of kinetic parameters to extract more information about the mechanisms involved in Port wine aging. The volatile compounds present in samples of Port wines spanning 128 years in age were measured with the use of GC-MS. After chromatogram alignment, a peak matrix was created, and all peak vectors were compared to one another to determine their Pearson correlations over time. A correlation network was created and filtered on the basis of the resulting correlation values. Some nodes in the network were further studied in experiments on Port wines stored under different conditions of oxygen and temperature in order to determine their kinetic parameters. The resulting network can be divided into three main branches. The first branch is related to compounds that do not directly correlate to age, the second branch contains compounds affected by temperature, and the third branch contains compounds associated with oxygen. Compounds clustered in the same branch of the network have similar expression patterns over time as well as the same kinetic order, thus are likely to be dependent on the same technological parameters. Network construction and visualization provides more information with which to understand the probable kinetic contexts of the molecules represented by peaks in each chromatogram. Finally, the approach described here is a powerful tool for the study of mechanisms and kinetics in complex systems and should aid in the understanding and monitoring of wine quality.

• Research Organization: Catholic Univ. of Portugal, Porto (Portugal); Stellenbosch Univ. (South Africa)
• Sponsoring Organization: Catholic Univ. of Portugal (Portugal); Foundation for Science and Technology (FCT) (Portugal); South African National Science Foundation; Technology and Human Resources for Industry Programme (THRIP) (South Africa); Wine Industry Network of Expertise and Technology (South Africa)
• OSTI ID: 1339390
• Journal Information: Journal of Agricultural and Food Chemistry, Journal Name: Journal of Agricultural and Food Chemistry Journal Issue: 9 Vol. 63; ISSN 0021-8561
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS
aging
kinetic parameters
network reconstruction
oxygen and temperature