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Title: Chemiomics: Network Reconstruction and Kinetics of Port Wine Aging

Abstract

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 bymore » 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.« less

Authors:
 [1];  [2];  [3]
  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)
Publication Date:
Research Org.:
Catholic Univ. of Portugal, Porto (Portugal); Stellenbosch Univ. (South Africa)
Sponsoring Org.:
Foundation for Science and Technology (FCT) (Portugal); Catholic Univ. of Portugal (Portugal); Wine Industry Network of Expertise and Technology (South Africa); Technology and Human Resources for Industry Programme (THRIP) (South Africa); South African National Science Foundation
OSTI Identifier:
1339390
Grant/Contract Number:  
PTDC/AGR-ALI/121062/2010; IWBT BI 13/01
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Agricultural and Food Chemistry
Additional Journal Information:
Journal Volume: 63; Journal Issue: 9; Journal ID: ISSN 0021-8561
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 99 GENERAL AND MISCELLANEOUS; network reconstruction; kinetic parameters; aging; oxygen and temperature

Citation Formats

Monforte, Ana Rita, Jacobson, Dan, and Silva Ferreira, A. C.. Chemiomics: Network Reconstruction and Kinetics of Port Wine Aging. United States: N. p., 2015. Web. doi:10.1021/jf5055084.
Monforte, Ana Rita, Jacobson, Dan, & Silva Ferreira, A. C.. Chemiomics: Network Reconstruction and Kinetics of Port Wine Aging. United States. doi:10.1021/jf5055084.
Monforte, Ana Rita, Jacobson, Dan, and Silva Ferreira, A. C.. Wed . "Chemiomics: Network Reconstruction and Kinetics of Port Wine Aging". United States. doi:10.1021/jf5055084. https://www.osti.gov/servlets/purl/1339390.
@article{osti_1339390,
title = {Chemiomics: Network Reconstruction and Kinetics of Port Wine Aging},
author = {Monforte, Ana Rita and Jacobson, Dan and Silva Ferreira, A. C.},
abstractNote = {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.},
doi = {10.1021/jf5055084},
journal = {Journal of Agricultural and Food Chemistry},
number = 9,
volume = 63,
place = {United States},
year = {Wed Feb 11 00:00:00 EST 2015},
month = {Wed Feb 11 00:00:00 EST 2015}
}

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