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Liu, Y. ; Smirnov, K. ; Lucio, M. ; Gougeon, R.D.* ; Alexandre, H.* ; Schmitt-Kopplin, P.

MetICA: Independent component analysis for high-resolution mass-spectrometry based non-targeted metabolomics.

BMC Bioinformatics 17:114 (2016)
Verlagsversion DOI
Open Access Gold
Creative Commons Lizenzvertrag
BACKGROUND: Interpreting non-targeted metabolomics data remains a challenging task. Signals from non-targeted metabolomics studies stem from a combination of biological causes, complex interactions between them and experimental bias/noise. The resulting data matrix usually contain huge number of variables and only few samples, and classical techniques using nonlinear mapping could result in computational complexity and overfitting. Independent Component Analysis (ICA) as a linear method could potentially bring more meaningful results than Principal Component Analysis (PCA). However, a major problem with most ICA algorithms is the output variations between different runs and the result of a single ICA run should be interpreted with reserve. RESULTS: ICA was applied to simulated and experimental mass spectrometry (MS)-based non-targeted metabolomics data, under the hypothesis that underlying sources are mutually independent. Inspired from the Icasso algorithm, a new ICA method, MetICA was developed to handle the instability of ICA on complex datasets. Like the original Icasso algorithm, MetICA evaluated the algorithmic and statistical reliability of ICA runs. In addition, MetICA suggests two ways to select the optimal number of model components and gives an order of interpretation for the components obtained. CONCLUSIONS: Correlating the components obtained with prior biological knowledge allows understanding how non-targeted metabolomics data reflect biological nature and technical phenomena. We could also extract mass signals related to this information. This novel approach provides meaningful components due to their independent nature. Furthermore, it provides an innovative concept on which to base model selection: that of optimizing the number of reliable components instead of trying to fit the data. The current version of MetICA is available at https://github.com/daniellyz/MetICA .
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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Schlagwörter Cross-validation; Neural-networks; Diabetic Mice; Visualization; Classification; Expression; Algorithm; Reduction; Spectra; Plasma
ISSN (print) / ISBN 1471-2105
e-ISSN 1471-2105
Zeitschrift BMC Bioinformatics
Quellenangaben Band: 17, Heft: 1, Seiten: , Artikelnummer: 114 Supplement: ,
Verlag BioMed Central
Verlagsort London
Begutachtungsstatus Peer reviewed