Some compounds come naturally occur in a charged state (in whatever medium they are being processed in). Right now, each compound's neutral formula has to be given which may be somewhat inconvenient for someone who routinely deals with only the charged state (inside or outside of a mass spec).
Instead, the user can provide their formulae with an appropriate charges in their CSV database. El-MAVEN will be able to pick up which ones are charged (and by how much) and calculate appropriate masses by itself, without the user having to modify their DB to store m/z values.
Additional context
For example, see Choline. Its formula is C5H14NO+ but El-MAVEN will read it as C5H14NO and adjust it incorrectly.
Some compounds come naturally occur in a charged state (in whatever medium they are being processed in). Right now, each compound's neutral formula has to be given which may be somewhat inconvenient for someone who routinely deals with only the charged state (inside or outside of a mass spec).
Instead, the user can provide their formulae with an appropriate charges in their CSV database. El-MAVEN will be able to pick up which ones are charged (and by how much) and calculate appropriate masses by itself, without the user having to modify their DB to store m/z values.
Additional context For example, see Choline. Its formula is C5H14NO+ but El-MAVEN will read it as C5H14NO and adjust it incorrectly.