Journal of Computer Aided Chemistry
Online ISSN : 1345-8647
ISSN-L : 1345-8647
[Dedicated to Prof. T. Okada and Prof. T. Nishioka: data science in chemistry]Visualizing Individual and Region-specific Microbial–metabolite Relations by Important Variable Selection Using Machine Learning Approaches
Satoshi TsutsuiYasuhiro DateJun Kikuchi
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2017 Volume 18 Pages 31-41

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Abstract
Data mining techniques such as machine learning have greatly advanced the chemical and biological sciences. Especially, technological advances in data mining are anticipated for analyzing big data derived from biological and environmental systems. From this perspective, we analyze the complex metabolic and microbial responses of human skin and the relations among these responses using advanced data mining techniques. To this end, metabolic profiles of human sweats were characterized via multiple NMR spectra, followed by an advanced analytical strategy based on data-driven and machine learning approaches. These methods extracted the important variables of the metabolites associated with microbial community variations. Moreover, the relation between the sweat metabolites and the skin microbes was successfully visualized by correlation-based networks. This analytical strategy promises a versatile and useful approach for big data analyses in various fields of science.
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© 2017 The Chemical Society of Japan
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