Performance evaluation of algorithms for the classification of metabolic 1H-NMR fingerprints

Hochrein, Jochen, Klein, Matthias S., Zacharias, Helena U., Li, Juan, Wijffels, Gene, Schirra, Horst Joachim, Spang, Rainer, Oefner, Peter J. and Gronwald, Wolfram (2012) Performance evaluation of algorithms for the classification of metabolic 1H-NMR fingerprints. Journal of Proteome Research, 11 12: 6242-6251. doi:10.1021/pr3009034


Author Hochrein, Jochen
Klein, Matthias S.
Zacharias, Helena U.
Li, Juan
Wijffels, Gene
Schirra, Horst Joachim
Spang, Rainer
Oefner, Peter J.
Gronwald, Wolfram
Title Performance evaluation of algorithms for the classification of metabolic 1H-NMR fingerprints
Journal name Journal of Proteome Research   Check publisher's open access policy
ISSN 1535-3893
1535-3907
Publication date 2012-11-01
Sub-type Article (original research)
DOI 10.1021/pr3009034
Volume 11
Issue 12
Start page 6242
End page 6251
Total pages 10
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2013
Language eng
Abstract Nontargeted metabolite fingerprinting is increasingly applied to biomedical classification. The choice of classification algorithm may have a considerable impact on outcome. In this study, employing nested cross-validation for assessing predictive performance, six binary classification algorithms in combination with different strategies for data-driven feature selection were systematically compared on five data sets of urine, serum, plasma, and milk one-dimensional fingerprints obtained by proton nuclear magnetic resonance (NMR) spectroscopy. Support Vector Machines and Random Forests combined with t-score-based feature filtering performed well on most data sets, whereas the performance of the other tested methods varied between data sets.
Keyword Metabolomics
NMR
Classification
Cross-validation
Fingerprinting
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2013 Collection
Centre for Advanced Imaging Publications
 
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Citation counts: TR Web of Science Citation Count  Cited 11 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 12 times in Scopus Article | Citations
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Created: Mon, 17 Dec 2012, 06:38:31 EST by Dr Horst Joachim Schirra on behalf of Centre for Advanced Imaging