Opened 4 years ago

#1096 assigned enhancement

Sulfation support: ticket 2 - ion exchange support

Reported by: dbrentw Owned by: dbrentw
Priority: normal Milestone: GRITS - 1.2 SR3
Component: MS annotation management Version: GRITS 1.2.x
Severity: major Keywords:


The typical parameters for sulfation uses both sodium (Na) and hydrogen (H) adducts with the possible exchange of Na-H. Depending on charge state, there can be duplicate options for obtaining the same mass. For example: Adduct Na [No Exchange] results in the same mass as Adduct H [exchange Na-H].

There is no way to know which species produced an ion (could be both). We need an option to let the user choose how to handle this: 1) annotate peak w/ both possible structures, 2) Always assume no exchange, 3) always assume ion exchange.

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