This repository was archived by the owner on Nov 20, 2025. It is now read-only.
This repository was archived by the owner on Nov 20, 2025. It is now read-only.
Heuristics - match (mz_obs with adducts computed) #34
Description
1st: remove all polyphenols masses whose values exceed the current mz_obs considered
2nd: remove from the adduct list (combined aa^x_pp) whose values exceed the current mz_obs considered
3rd: In the nested loop responsible for adduct computation (get_combination_compound has to be renamed in get_adducts), the algorithm stops as soon as the mz_theo values exceed the currently considered mz_obs values
