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detecting isomers
Detecting isomers
The BinBase system is to a certain point able to distinguish two isomeres. The default approach is that the retention index has a higher priority than the similarity of a mass spec. And works without any configuration except defining the retention index windows for bins in bellerophon.
The second way to detect isomeres is to define ion ratios for specific bin's. For example for this bin the mass 85 and 116 have to be around this ratio +/- X% or it won't be accepted for annotation. This allows us to distinguish between Kestose and Raffinose for example.
