MetaBox™ is open system software and functionality can be enhanced using plug-in modules, or functionality can be exported to other programs via the OCX interface. Chemical structures, together with supplementary information, can be linked with an analytical platform, such as Mass Frontier, to facilitate spectra interpretation based on analogies of metabolic structures. Potential applications include biomarker characterization by querying a relational database of human metabolomes, or metabolomes of other organisms. Third party quantitation software can use the kinetics module to profile metabolic fluxes.