Opened 4 years ago

Last modified 2 years ago

#614 assigned enhancement

GALATO: Modifying algorithm to handle S in positive mode

Reported by: Rene Ranzinger Owned by: mindy
Priority: normal Milestone: GRITS - 1.2 SR3
Component: GELATO Version: GRITS 1.1.x
Severity: major Keywords:
Cc: mindy

Description

If a Sulfate is part of the structure there is in positive mode a neutral exchange -H+Na happen. It seems that is consistent (at least for permethylated). This case can currently be handled by neutral exchange but will generate additional non-Sulfate neutral exchange annotations.

Mindy wants to change the algorithm to integrated the Sulfate exchange by default. Problems to solve:

  • is it just Sulfate, what about phosphate
  • for other adducts (Li, K, Ca) is it as consistent. Especially Ca is important since that will add +1 charge
  • what about unpermethylated structures

Change History (5)

comment:1 Changed 4 years ago by Rene Ranzinger

Owner: set to mindy
Status: newassigned

comment:2 Changed 4 years ago by Rene Ranzinger

Milestone: GRITS - 1.1 SR1GRITS - 1.1 SR2

comment:3 Changed 3 years ago by Rene Ranzinger

Milestone: GRITS - 1.2GRITS - 1.2 SR1

comment:4 Changed 2 years ago by Rene Ranzinger

Milestone: GRITS - 1.2 SR1GRITS - 1.2 SR2

comment:5 Changed 2 years ago by dbrentw

Milestone: GRITS - 1.2 SR2GRITS - 1.2 SR3
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