MetMatch

MetMatch is a Java-based software tool that aligns different measurement sequences from metabolomics experiments, addressing the issue of limited stability of experimental and instrument parameters causing shifts and drifts of retention time and mass accuracy. It recognizes both m/z and retention time shifts of single or multiple analytical datafiles/batches of interest, accounting for differently formed ion species of detected metabolites. MetMatch matches corresponding ions and metabolites, combining chromatographic peak areas, m/z values, and retention times into a single data matrix, with an intuitive user interface for easy manipulation of processing results and graphical illustration of raw data and automatically matched ions and metabolites. The software tool is demonstrated with LC-HRMS data from untargeted metabolomics experiments investigating phenylalanine-derived metabolites in wheat and T-2 toxin/HT-2 toxin detoxification products in barley.