management of lower/upper m/z bounds

[KevinBillet]

define lower and upper bounds depending on 1) peptide oligomerization, 2) polyphenol list, 3) ionization type
In the example (positive ionization mode):
aa1_mw is the list of the aa molecular weight
polyphenol is the list of the polyphenol molecular weight loaded by the user
the lower bounds: min_theo <- (min(aa1_mw) + min(polyphenols)) + H
the upper bounds: max_theo <- (max(aa1_mw) + max(polyphenols)) + H

the code

# study case -> here select the data
min_theo <- (min(aa1_mw) + min(polyphenols)) + H
max_theo <- (max(aa1_mw) + max(polyphenols)) + H


study_case <- feature_md %>%
  select(name, mz) %>%
  filter(mz >= min_theo & mz <= max_theo) 

# Matching
study_case_extended <- pmap_dfr(
  study_case,
  function(name, mz) {
    mz_obs <- mz
    
    match <- match_near_mz_obs_with_tolerance(
      mz_obs = mz_obs,
      mode = "pos",
      compounds = combined_compounds,
      initial_ppm = 0,
      max_ppm = 10000,
      step = 100
    )
    
    # Ajouter les infos d’origine
    match$name <- name
    
    match$mz_theo <- mz_obs 
    print(match)
    
    match %>%
      select(name, mz_obs, mz_theo, ppm_error_value, ppm_used)
  }
)
View(study_case_extended)