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Table 1 Multivariate analysis and validation of OPLS-DA models of malaria patients and healthy controls

From: A metabolomic analytical approach permits identification of urinary biomarkers for Plasmodium falciparum infection: a case–control study

Description LC-MS
Peak detected
 ESI+ 6278
 ESI− 3466
 ESI+ and ESI− 9744
Cross-validation
 R2Y 0.993
 Q2 0.583
Permutation test
 Intercepta −0.268
External validation: classification (training/test models)
 Sensitivity (%) (true positive rate (TPR) = TP/(TP + FP) 80%
 Specificity (%) (true negative rate (TNR) = TN/(TN + FN) 77%
 Accuracy (%) = (TP + TN)/(TP + FP + TN + FN) 78%
 ROC curve (AUC)b (TPR vs FPR) 0.83
Classification based on a selected set of biomarkersc
 Sensitivity (%) 91%
 Specificity (%) 91%
 Accuracy (%) 91%
 ROC curve for individual set of metabolites 0.92
  1. aThe model is considered valid when the regression line of the permuted Q2 values intercept at, or below zero
  2. bAUC: Area under receiver operating characteristic curve, which is the total area under the curve of sensitivity “true positive rate (TPR)” vs 1-specificity “false positive rate (FPR)”, ideal model gives AUC = 1
  3. cSelected set of biomarkers were 1,3 diacetyl propane, 2-octanedioic acid, N-prolyl histidine, taurine, N-acetylputrescine, N-acetylasparagine, N-acetylspermidine and N-acetylglutamine