Software-assisted metabolite identification

The newer MS experiments in a data-dependent acquisition mode provide the MS and MS" data from a single injection. Accurate mass measurements, software-assisted data acquisition, and processing methods have been very useful for metabolite detection and identification. In addition, when MS is combined with other analytical techniques such as derivatization, H/D exchange, and stable isotope labeling have been proven very useful for structural characterization of unusual, uncommon, and difficult metabolites. Further, the flexibility and broad applications of mass spectrometry have allowed for the creation of hybrid instruments and coupling to other powerful analytical techniques, most notably nuclear magnetic resonance (NMR), to further enhance the utility in the field of drug metabolism. 

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