Recovery of metabolomic spectral sources using non-negative matrix factorization

¹H magnetic resonance spectra (MRS) of biofluids contain rich biochemical information about the metabolic status of an organism. Through the application of pattern recognition and classification algorithms, such data have been shown to provide information for disease diagnosis as well as the effects of potential therapeutics. In this paper we describe a novel approach, using non-negative matrix factorization (NMF), for rapidly identifying metabolically meaningful spectral patterns in ¹H MRS. We show that the intensities of these identified spectral patterns can be related to the onset of, and recovery from, toxicity in both a time-related and dose-related fashion. These patterns can be seen as a new type of biomarker for the biological effect under study. We demonstrate, using k-means clustering, that the recovered patterns can be used to characterize the metabolic status of the animal during the experiment.