Decomposing Metabolomic Isotope Patterns

摘要: We present a method for determining the sum formula of metabolites solely from their mass and isotope pattern. Metabolites, such as sugars or lipids, participate in almost all cellular processes, but majority still remains uncharacterized. Our input is measured pattern high resolution spectrometer, we want to find those molecules that best match this pattern. Determination crucial step identification an unknown metabolite, it reduces its possible structures hopefully manageable set. computationally efficient, first results on experimental data indicate good rates chemical compounds up 700 Dalton. Above 1000 Dalton, number with certain increases rapidly. To efficiently analyze spectra molecules, define several additive invariants extracted then propose solve joint decomposition problem.