An integrated computational approach for metabolic flux analysis coupled with inference of tandem-MS collisional fragments

Metabolic flux analysis (MFA) is a commonly used approach for quantifying metabolic fluxes based on tracking isotope labeling of metabolite within cells. Tandem mass-spectrometry (MS/MS) has been recently shown to be especially useful for MFA by providing rich information on metabolite positional labeling, measuring isotopic labeling patterns of collisional fragments. However, a major limitation in this approach is the requirement that the positional origin of atoms in a collisional fragment would be known a priori, which in many cases is difficult to determine.