Unsupervised dimensionality reduction for exposome research

Understanding the effect of the environment on human health has benefited from progress made in measuring the exposome. High-resolution mass spectrometry (HRMS) has made it possible to measure small molecules across a large dynamic range, allowing researchers to study the role of low abundance environmental toxicants in causing human disease. HRMS data have a high dimensional structure (number of predictors >> number of observations), generating information on the abundance of many chemical features (predictors) which may be highly correlated. Unsupervised dimension reduction techniques can allow dimensionality reduction of the various features into components that capture the essence of the variability in the exposome data set. We illustrate and discuss the relevance of three different unsupervised dimension reduction techniques: principal component analysis, factor analysis, and non-negative matrix factorization. We focus on the utility of each method in understanding the relationship between the exposome and a disease outcome and describe their strengths and limitations. Although the utility of these methods is context specific, it remains important to focus on the interpretability of results from each method.