title: A new strategy of exploring metabolomics data using Monte Carlo tree.
abstract: Large amounts of data from high-throughput metabolomics experiments have become commonly more and more complex, which brings a number of challenges to existing statistical modeling. Thus there is a need to develop a statistically efficient approach for mining the underlying metabolite information contained by metabolomics data under investigation. In this work, we provide a new strategy based on Monte Carlo cross validation coupled with the classification tree algorithm, which is termed as the MCTree approach. The MCTree approach inherently provides a feasible way to uncover the predictive structure of metabolomics data by the establishment of many cross-predictive models. With the help of the sample proximity matrix such obtained, it seems to be able to give some interesting insights into metabolomics data. Simultaneously, informative metabolites or potential biomarkers can be successfully discovered by means of variable importance ranking in the MCTree approach. Two real metabolomics datasets are finally used to demonstrate the performance of the proposed approach.
authors.affiliation: Research Center of Modernization of Traditional Chinese Medicines, Central South University, Changsha, 410083, P. R. China.
authors.forename: Dong-Sheng
authors.initials: DS
authors.lastname: Cao
authors.forename: Bing
authors.initials: B
authors.lastname: Wang
authors.forename: Mao-Mao
authors.initials: MM
authors.lastname: Zeng
authors.forename: Yi-Zeng
authors.initials: YZ
authors.lastname: Liang
authors.forename: Qing-Song
authors.initials: QS
authors.lastname: Xu
authors.forename: Liang-Xiao
authors.initials: LX
authors.lastname: Zhang
authors.forename: Hong-Dong
authors.initials: HD
authors.lastname: Li
authors.forename: Qian-Nan
authors.initials: QN
authors.lastname: Hu
mesh_terms: D000465:Algorithms; D057166:High-Throughput Screening Assays / Q000379:methods*; D055432:Metabolomics / Q000379:methods*; D008954:Models, Biological; D015233:Models, Statistical; D009010:Monte Carlo Method; D025341:Principal Component Analysis