In a previous GC/MS study analyzing human plasma metabolites, about 40% of the observed peaks remained unidentified even after annotation using a metabolite library.
Metabolite annotation usually uses a search for one or more molecular properties (e.g., accurate mass, sum formula) against comprehensive databases (DB), whereas identification also requires confirmation by measurement of an authentic standard under identical analytical conditions and/or comparison of MS MS fragmentation patterns.
Metagenome Rapid Annotation using Subsystem Technology.
The performance of the algorithm was also tested against the performance of two widely used similar metabolite annotation systems, mzMatch and CAMERA (Kuhl et al., 2012; Scheltema et al., 2011).
Yeast 6 follows the same modeling conventions as Yeast 5. We used the SBML specification for encoding reaction and metabolite annotation rather than the COBRA Toolbox-specific convention of using a custom 'Notes' field.
However, we have chosen to rely upon the SBML standard for encoding reaction and metabolite annotation, rather than the nonstandard custom notes field currently used by the COBRA toolbox.
When the false positive rate for the elemental composition search results as a whole is relatively high, caution should be used in applying the search results for metabolite annotation.
For example, Rogers et al. (2009), Silva et al. (2014) and Weber and Viant (2010) all investigate the use of metabolic pathway information to improve metabolite annotation.
In the present study, we propose a procedure for metabolite annotation on direct-infusion FT-ICR/MS by taking into consideration the classification of metabolite-derived ions using correlation analyses.
We use the ChEBI ontology, as it is the de facto standard for metabolite annotation in metabolic networks.
