title: Performance evaluation of algorithms for the classification of metabolic 1H NMR fingerprints.
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.
authors.affiliation: Institute of Functional Genomics, University of Regensburg, Josef-Engert-Strasse 9, 93053 Regensburg, Germany.
authors.forename: Jochen
authors.initials: J
authors.lastname: Hochrein
authors.forename: Matthias S
authors.initials: MS
authors.lastname: Klein
authors.forename: Helena U
authors.initials: HU
authors.lastname: Zacharias
authors.forename: Juan
authors.initials: J
authors.lastname: Li
authors.forename: Gene
authors.initials: G
authors.lastname: Wijffels
authors.forename: Horst Joachim
authors.initials: HJ
authors.lastname: Schirra
authors.forename: Rainer
authors.initials: R
authors.lastname: Spang
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Oefner
authors.forename: Wolfram
authors.initials: W
authors.lastname: Gronwald
mesh_terms: D000465:Algorithms; D000818:Animals; D019540:Area Under Curve; D002417:Cattle; D019295:Computational Biology / Q000379:methods; D005921:Glomerulonephritis / Q000378:metabolism / Q000652:urine; D006801:Humans; D016018:Least-Squares Analysis; D055442:Metabolome; D055432:Metabolomics / Q000379:methods*; D008892:Milk / Q000737:chemistry; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000145:classification / Q000379:methods*; D016891:Polycystic Kidney, Autosomal Dominant / Q000378:metabolism / Q000652:urine; D012372:ROC Curve; D015203:Reproducibility of Results; D012756:Sheep / Q000097:blood; D012984:Software; D060388:Support Vector Machine