title: Random forest in clinical metabolomics for phenotypic discrimination and biomarker selection.
abstract: Metabolomic data analysis becomes increasingly challenging when dealing with clinical samples with diverse demographic and genetic backgrounds and various pathological conditions or treatments. Although many classification tools, such as projection to latent structures (PLS), support vector machine (SVM), linear discriminant analysis (LDA), and random forest (RF), have been successfully used in metabolomics, their performance including strengths and limitations in clinical data analysis has not been clear to researchers due to the lack of systematic evaluation of these tools. In this paper we comparatively evaluated the four classifiers, PLS, SVM, LDA, and RF, in the analysis of clinical metabolomic data derived from gas chromatography mass spectrometry platform of healthy subjects and patients diagnosed with colorectal cancer, where cross-validation, R (2)/Q (2) plot, receiver operating characteristic curve, variable reduction, and Pearson correlation were performed. RF outperforms the other three classifiers in the given clinical data sets, highlighting its comparative advantages as a suitable classification and biomarker selection tool for clinical metabolomic data analysis.
authors.affiliation: Center for Translational Medicine and Shanghai Key Laboratory of Diabetes Mellitus, Department of Endocrinology and Metabolism, Shanghai Jiao Tong University Affiliated Sixth People's Hospital, Shanghai 200233, China.
authors.forename: Tianlu
authors.initials: T
authors.lastname: Chen
authors.forename: Yu
authors.initials: Y
authors.lastname: Cao
authors.forename: Yinan
authors.initials: Y
authors.lastname: Zhang
authors.forename: Jiajian
authors.initials: J
authors.lastname: Liu
authors.forename: Yuqian
authors.initials: Y
authors.lastname: Bao
authors.forename: Congrong
authors.initials: C
authors.lastname: Wang
authors.forename: Weiping
authors.initials: W
authors.lastname: Jia
authors.forename: Aihua
authors.initials: A
authors.lastname: Zhao