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Current Topics in Phytochemistry   Volumes    Volume 12 
Partial least squares and multiple linear regressions for prediction of secondary metabolites produced by the Asteraceae family
Vicente P. Emerenciano, Harold H. Fokoue, Mauro V. Correia, Marcelo J. P. Ferreira, Sandra A. V. Alvarenga, Almir M. Magri, Marcus T. Scotti, Mark A. Gannon, Jean-Marc Nuzillard
Pages: 69 - 87
Number of pages: 19
Current Topics in Phytochemistry
Volume 12 

Copyright © 2014 Research Trends. All rights reserved

This paper describes the specific efforts that have been made to use multivariate statistics to study possible chemical equilibrium in metabolite production in the Asteraceae family. A large database containing approximately 45000 occurrences of secondary metabolites was subjected to multivariate analysis and the results strongly suggest equilibrium in the production of compounds at the level of primary precursors. A sample comprising the whole family classified according to the most updated division was used to inspect the equilibrium of different chemical classes. Multiple linear regression (MLR) was validated using the “leave-one-out” method and Q2 external tests. A few comparisons were made between the results of MLR and partial least squares (PLS).
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