Comparison of Serum vs Urine metabolites +
Primary metabolites in human serum or urine.
Now things look more believable. Next let us test the effects of data pre-treatment on PLS-DA model scores for a 3 group comparison in serum. Ideally group scores would be maximally resolved in the dimension of the first latent variable (x) and inter-group variance would be orthogonal or in the y-axis.
Compared to raw data (TOP) where ~ 3 top variables (glucose, urea and mannitol) dominate the variance structure, the autoscaled model, due to variable-wise mean subtraction and division by the standard deviation, displays a more balanced contribution to scores variance by variables. The larger separation between WHITE and RED class scores along the x-axis suggest improved classifier performance over raw data model and overview of samples with scores outside their respective group’s Hotelling’s T ellipse (95%) might point to a sample outlier to further investigate or potentially exclude from the current test.