Machine Learning in Untargeted Metabolomics Experiments

Machine learning is a form of artificial intelligence (AI) that provides computers with the ability to learn generally without being explicitly programmed. Machine learning refers to the ability of computer programs to adapt when exposed to new data. Here we examine the use of machine learning for use with untargeted metabolomics data, when it is appropriate to use, and questions it can answer. We provide an example workflow for training and testing a simple binary classifier, a multiclass classifier and a support vector machine using the Waikato Environment for Knowledge Analysis (Weka), a toolkit for machine learning. This workflow should provide a framework for greater integration of machine learning with metabolomics study.