Parse adduct — parse_adduct • tima

This function parses adducts

Usage

parse_adduct(
  adduct_string,
  regex = "\\[(\\d*)M(?![a-z])(\\d*)([+-][\\w\\d].*)?.*\\](\\d*)([+-])?"
)

Arguments

adduct_string: Adduct to be parsed
regex: Regex used for parsing

Value

Parsed elements from adduct

Examples

parse_adduct("[M+H]+")
#>       n_mer       n_iso los_add_clu   n_charges      charge 
#>    1.000000    0.000000    1.007825    1.000000    1.000000 
parse_adduct("[2M1-C6H12O6 (hexose)+NaCl+H]2+")
#>       n_mer       n_iso los_add_clu   n_charges      charge 
#>      2.0000      1.0000   -180.0634      2.0000      1.0000