NMR in Metabolomics: From Conventional Statistics to Machine Learning and Neural Network Approaches

Abstract

NMR measurements combined with chemometrics allow achieving a great amount of information for the identification of potential biomarkers responsible for a precise metabolic pathway. These kinds of data are useful in different fields, ranging from food to biomedical fields, including health science. The investigation of the whole set of metabolites in a sample, representing its fingerprint in the considered condition, is known as metabolomics and may take advantage of different statistical tools. The new frontier is to adopt self-learning techniques to enhance clustering or classification actions that can improve the predictive power over large amounts of data. Although machine learning is already employed in metabolomics, deep learning and artificial neural networks approaches were only recently successfully applied. In this work, we give an overview of the statistical approaches underlying the wide range of opportunities that machine learning and neural networks allow to perform with accurate metabolites assignment and quantification.Various actual challenges are discussed, such as proper metabolomics, deep learning architectures and model accuracy.