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A considerable number of areas of bioscience, including gene and drug discovery, metabolic engineering for the biotechnological improvement of organisms, and the processes of natural and directed evolution, are best viewed in terms of a ‘landscape’ representing a large search space of possible solutions or experiments populated by a considerably smaller number of actual solutions that then emerge...
Metabolomics, like other omics methods, produces huge datasets of biological variables, often accompanied by the necessary metadata. However, regardless of the form in which these are produced they are merely the ground substance for assisting us in answering biological questions. In this short tutorial review and position paper we seek to set out some of the elements of “best practice” in the optimal...
Four optimising methods for variable selection in multivariate calibration have been described: one for determining the optimal subset of variables to give the best possible root-mean-square error of prediction (RMSEP) in a multiple linear regression (MLR) model, the second for determining the optimal subset of variables which produce a model with RMSEP less than or equal to a given value. Algorithms...
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