The metabolome consists of an extremely complex mixture of small molecules covering a wide dynamic range. As the number of detectable substances continues to grow to include mammalian, microbial, and plant-based endogenous and exogenous metabolites, identification is essential to fully understand the biological context of metabolomic data.
Therefore, the annotation of previously described known target metabolites, known as dereplication, becomes critical and must be both automatic and conclusive.
Meaningful insights in a biological context can only be obtained if compounds are identified with high confidence. This confidence is obtained by matching different criteria stored in databases and spectral libraries containing relevant endogenous and exogenous metabolites.
Information which can be derived from high quality LC-MS/MS data acquired on your Bruker QTOF instruments and matched to spectral libraries for confident identification includes accurate mass, isotopic pattern information, MS/MS spectra and retention time information, as well as CCS values. MetaboScape enables matching of this information according to user definable threshold levels. The graphical Annotation Quality “AQ” representation enables the analyst to readily evaluate their confidence for each annotation automatically generated in MetaboScape.
Annotation Quality symbol