Figure 3.

Detailed approach. Representation of the different steps of the proposed approach, from the untargeted metabolomics original dataset to the identification of predictive biomarkers. It includes (i) data transformation, i.e., noise filtering, scaling, to generate suitable datasets for feature selection methods; (ii) data reduction for feature selection, which consists in identifying relevant features for further use in predictive models; (iii) a prediction and validation step for discovering the best predictive markers. The numbers in the circles refer to the different sections of the manuscript for a more detailed description.