| Title: | Chemiomics: network reconstruction and kinetics of port wine aging |
| Author(s): | Monforte AR; Jacobson D; Silva Ferreira AC; |
| Address: | "CBQF - Centro de Biotecnologia e Quimica Fina - Laboratorio Associado, Escola Superior de Biotecnologia, Universidade Catolica Portuguesa/Porto , Rua Arquiteto Lobao Vital, Apartado 2511, 4202-401 Porto, Portugal" |
| ISSN/ISBN: | 1520-5118 (Electronic) 0021-8561 (Linking) |
| 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 study 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. 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" |
| Keywords: | Gas Chromatography-Mass Spectrometry Kinetics Odorants/analysis Oxygen/analysis Temperature Time Factors Volatile Organic Compounds/analysis Wine/*analysis aging kinetic parameters network reconstruction oxygen and temperature; |
| Notes: | "MedlineMonforte, Ana Rita Jacobson, Dan Silva Ferreira, A C eng Research Support, Non-U.S. Gov't 2015/02/12 J Agric Food Chem. 2015 Mar 11; 63(9):2576-81. doi: 10.1021/jf5055084. Epub 2015 Feb 25" |
