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Variation in report of adducts in the metabolomics tools. #4809

Open oliveralka opened 4 years ago

oliveralka commented 4 years ago

EmpiricalFormula (handeled internally ) M+H;1+ MetaboliteAdductDecharger [M+H]+ AccurateMassSearch M+H;1+ SiriusMSConverter [M+H]1+;

Output should probably be [M+H]+ or [M+H]1+.

hendrikweisser commented 4 years ago

I've realised that I need to model adducts explicitly in the new ID data structures (to support quantifying RNA oligos using FeatureFinderIdentification that were identified with adducts by NucleicAcidSearchEngine). I'm going to reuse the AdductInfo class from AccurateMassSearch, which I just moved to separate .h/.cpp files.

Could we make AdductInfo the default class for describing adducts in OpenMS and consolidate future changes around that? (It looked to me like the Adduct class used for decharging was more specialised and not so suitable for general reuse.)