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Performance evaluation of algorithms for the classification of metabolic 1H NMR fingerprints

Hochrein, Jochen ; Klein, Matthias S. ; Zacharias, Helena ; Li, Juan ; Wijffels, Gene ; Schirra, Horst Joachim ; Spang, Rainer ; Oefner, Peter J. ; Gronwald, Wolfram


Nontargeted metabolite fingerprinting is increasingly applied to biomedical classification. The choice of classification algorithm may have a considerable impact on outcome. In this study, employing nested cross-validation for assessing predictive performance, six binary classification algorithms in combination with different strategies for data-driven feature selection were systematically ...


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