Adduct / ion type validation

[robinschmid]

I have some Python scripts for adduct validation and will port them over.

All these should be valid?

• M+H
• M + H
• [M+H]
• [M+H]+

SIRIUS uses NH3+H

• M+NH4+
• [M+NH4]+
• [M+NH3+H]+

[michaelwitting]

I once started a table to have synonyms for adducts from different software tools. Need to find it. Could be of interest. This was something I always wanted to add to the MetaboCoreUtils R package

[michaelwitting]

https://docs.google.com/spreadsheets/d/1r4dPw1shIEy_W2BkfgPsihinwg-Nah654VlNTn8Gxo0/edit?usp=sharing

[lfnothias]

Maybe a good case for going for the participant to provide the neutral molecular formula.