Fig. 1.

Study design.

(A) Study design and patient groups included in the study. (B) Metabolomics workflow. (C) Supervised dimensionality reduction, with group variable supplied for clustering. The leave-one-out method was used in validation with n folds = 1, 10 repeats, and five components used for testing. (D) Unsupervised dimensionality reduction based on unbiased whole-metabolomics profiles with removal of the low-variance features. In panels C and D, sample grouping is reflected by between-sample distance, while color-coded areas are provided for visual convenience.