Automatic Classification of NMR Spectra by Ensembles of Local Experts

Abstract

A new approach for the automatic detection of drug-induced organ toxicities based on Nuclear Magnetic Resonance Spectroscopy data from biofluids is presented in this paper. Spectral data from biofluids contain information on the concentration of various substances, but the combination of only a small subset of these cues is putatively useful for classification of new samples. We propose to divide the spectra into several short regions and train classifiers on them, using only a limited amount of information for class discrimination. These local experts are combined in an ensemble classification system and the subset of experts for the final classification is optimized automatically. Thus, only local experts for relevant spectral regions are used for the final ensemble classification. The proposed approach has been evaluated on a real data-set from industrial pharmacology, showing an improvement in classification accuracy and indicating relevant spectral regions for classification.KeywordsNuclear Magnetic ResonanceNuclear Magnetic Resonance SpectrumNear NeighborLocal ExpertSafety PharmacologyThese keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.