TY - JOUR
T1 - Statistical analysis and modeling of mass spectrometry-based metabolomics data
AU - Xi, Bowei
AU - Gu, Haiwei
AU - Baniasadi, Hamid
AU - Raftery, Daniel
N1 - Publisher Copyright:
© Springer Science+Business Media New York 2014.
PY - 2014
Y1 - 2014
N2 - Multivariate statistical techniques are used extensively in metabolomics studies, ranging from biomarker selection to model building and validation. Two model independent variable selection techniques, principal component analysis and two sample t-tests are discussed in this chapter, as well as classification and regression models and model related variable selection techniques, including partial least squares, logistic regression, support vector machine, and random forest. Model evaluation and validation methods, such as leave-one-out cross-validation, Monte Carlo cross-validation, and receiver operating characteristic analysis, are introduced with an emphasis to avoid over-fitting the data. The advantages and the limitations of the statistical techniques are also discussed in this chapter.
AB - Multivariate statistical techniques are used extensively in metabolomics studies, ranging from biomarker selection to model building and validation. Two model independent variable selection techniques, principal component analysis and two sample t-tests are discussed in this chapter, as well as classification and regression models and model related variable selection techniques, including partial least squares, logistic regression, support vector machine, and random forest. Model evaluation and validation methods, such as leave-one-out cross-validation, Monte Carlo cross-validation, and receiver operating characteristic analysis, are introduced with an emphasis to avoid over-fitting the data. The advantages and the limitations of the statistical techniques are also discussed in this chapter.
KW - Classification
KW - Mass spectrometry
KW - Metabolomics
KW - Multivariate statistics
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U2 - 10.1007/978-1-4939-1258-2_22
DO - 10.1007/978-1-4939-1258-2_22
M3 - Article
C2 - 25270940
AN - SCOPUS:84916228533
SN - 1064-3745
VL - 1198
SP - 333
EP - 353
JO - Methods in Molecular Biology
JF - Methods in Molecular Biology
ER -