BayBioMS - Semi-targeted Metabolomics
In semi-targeted metabolomics, the researcher is looking for related compounds of a known compound class. Preferably these compounds have a characteristic fragmentation pattern, so that neutral loss scans, precursor ion scans or data-dependent or -independent fragmentations help to identify the structural related compounds.
The neutral loss scan identifies molecules which have a common neutral fragment like the loss of sugar moieties. The precursor ion scan extracts molecules which generate a common charged fragment. In case of the data-dependent or –independent fragmentation the complete MS/MS spectra is compared to databases like GNPS (gnps.ucsd.edu).
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