![]() ![]() ![]() From these peak groups, neutral masses and pseudo spectra are derived and used for metabolite identification via mass decomposition and database matching. During this processing step, peaks representing adducts, fragments, and isotopologues of the same analyte are allocated to a distinct group, in order to separate peaks from coeluting compounds. An important step in compound identification is the deconvolution of mass signals. Adduct formation, fragmentation events and matrix effects impose special challenges to the identification and quantitation of metabolites in LC-ESI-MS datasets. ![]()
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