Chemometrics for the analysis of chromatographic data in metabolomics investigations

Metabolomics aims to better understand biological systems through the chemical analysis of an organism's metabolic profile. One common method of analysis is mass spectrometry preceded by chromatographic separations. Samples produced by metabolomics investigations can contain hundreds to thousands of compounds, which can put great strain on the instrumental analysis. In order to improve these analyses, the data analysis must not be overlooked. The ever-evolving field of chemometrics provides many useful tools for the analysis of chromatographic data. These include methods for preprocessing data to extract a maximum amount of information from the data as well as pattern recognition in order to find the compounds that vary the most in relation to the perturbation to the biological system under study. This article aims to highlight and provide future outlooks on current chemometric methods for chromatographic-based metabolomics investigations. Copyright (c) 2014 John Wiley & Sons, Ltd. Metabolomics pushes the boundaries of traditional chromatography by necessitating the separation of hundreds to thousands of compounds in each sample. While optimized chromatography is important, the necessity of proper data analysis methods is often overlooked. This article outlines the use of chemometrics for metabolomics investigations including preprocessing of data and pattern recognition for interpretation of the results.