Integration of wavelet transform with PCA and ANN for metabolomics data-mining

PCA (principal components analysis) and ANN (artificial neural network) are two broadly used pattern recognition methods in metabolomics data-mining. Yet their limitations sometimes are great obstacles for researchers. In this paper the wavelet transform (WT) method was used to integrate with PCA and ANN to improve their performance in manipulating metabolomics data. A dataset was decomposed by wavelets and then reconstructed. The "hard thresholding" algorithm was used, through which the detail information was discarded, and the entire "metabolomics image" reconstructed on the significant information. It was supposed that the most relevant information was captured after this process. It was found that, thanks to its ability in denoising data, the WT method could significantly improve the performance of the non-linear essence-extracting method ANN in classifying samples; further integration of WT with PCA showed that WT could greatly enhance the ability of PCA in distinguishing one group of samples from another and also its ability in identifying potential biomarkers. The results highlighted WT as a promising resolution in bridging the gap between huge bytes of data and the instructive biological information.

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