Journal
ANALYTICAL CHEMISTRY
Volume 82, Issue 16, Pages 7000-7007Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ac101338y
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Support vector machines (SVMs) have become a popular technique in the chemometrics and bioinformatics and other fields, for the classification of complex data sets. Especially because SVMs are able to model nonlinear relationships, the usage of this technique has increased substantially. This modeling is obtained by mapping the data in a higher-dimensional feature space. The disadvantage of such a transformation is, however, that information about the contribution of the original variables in the classification is lost. In this paper we introduce an innovative method which can retrieve the information about the variables of complex data sets. We apply the proposed method to several benchmark data sets and a metabolomics data set to illustrate that we can determine the contribution of the original variables in SVM classifications. The corresponding visualization of the contribution of the variables can assist in a better understanding of the underlying chemical or biological process.
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