Adduct Mass — adduct_mass • clamr

From a set of standard adduct formulas, e.g., [M+H]-, calculate the adducts mass and charge.

adduct_mass(adducts)

Arguments

adducts: a character vector of adduct formulas

Value

a tibble containing one row per unique adduct

Examples

adduct_mass(adducts = c("[M+H]+", "[M-NH4]2-", "[M]+"))
#> # A tibble: 3 × 3
#>   adduct    adduct_mass adduct_charge
#>   <chr>           <dbl>         <dbl>
#> 1 [M+H]+       1.01                 1
#> 2 [M-NH4]2-  -18.0                 -2
#> 3 [M]+        -0.000549             1