Phenotypic Mapping of Metabolic Profiles Using Self-Organizing Maps of High-Dimensional Mass Spectrometry Data

Cody R. Goodwin, Stacy D. Sherrod, Christina C. Marasco, Brian O. Bachmann, Nicole Schramm-Sapyta, John P. Wikswo, John A. McLean
2014 Analytical Chemistry  
A metabolic system is composed of inherently interconnected metabolic precursors, intermediates, and products. The analysis of untargeted metabolomics data has conventionally been performed through the use of comparative statistics or multivariate statistical analysis-based approaches; however, each falls short in representing the related nature of metabolic perturbations. Herein, we describe a complementary method for the analysis of large metabolite inventories using a data-driven approach
more » ... ed upon a self-organizing map algorithm. This workflow allows for the unsupervised clustering, and subsequent prioritization of, correlated features through Gestalt comparisons of metabolic heat maps. We describe this methodology in detail, including a comparison to conventional metabolomics approaches, and demonstrate the application of this method to the analysis of the metabolic repercussions of prolonged cocaine exposure in rat sera profiles.
doi:10.1021/ac5010794 pmid:24856386 pmcid:PMC4082383 fatcat:z3phqxxhc5ctjlkwkifdjavtjy