Metabolites are produced as a result of regulatory processes and reflect the underlying biological mechanisms of phenotypes and diseases. Metabolomics measurements are critical for describing the overall state of cells, tissues, or complete organisms . Metabolic data is used for disease diagnosis, monitoring, and supporting treatment through chemical biomarker discovery . The number of metabolites that can be identified as individual compounds with a high enough chemical precision is still relatively small compared to the volumes of other -omics data currently available . Additionally, biological samples can contain chemically similar compounds with individual biological responses (stereoisomers, ionized molecules, undefined double bond positions), indistinguishable by many chemical analysis techniques used . Asides from being difficult to measure accurately, metabolite concentrations fluctuate naturally over time, with large intra-and inter-person variations .