Isotopic distribution calculator

Usage

isotopeDistribution(MF, charge, limit = 9e-05, element_table = elements())

Arguments

MF: a molecular formula
charge: total charge
limit: the minimum relative abundance threshold
element_table: a table containing the elemental information. Defaults to elements().

Value

A tibble containing the isotope distribution for the molecular formula.

Examples

isotopeDistribution(
  'C4H5O5',
  charge = -1)
#> # A tibble: 8 × 4
#>   Isotope      `m/z` `Relative Abundance` Probability
#>   <chr>        <dbl>                <dbl>       <dbl>
#> 1 NA            133.            1           0.945    
#> 2 13C 1         134.            0.0449      0.0424   
#> 3 18O 1         135.            0.0100      0.00947  
#> 4 17O 1         134.            0.00200     0.00189  
#> 5 13C 2         135.            0.000756    0.000714 
#> 6 2H 1          134.            0.000500    0.000472 
#> 7 13C 1; 18O 1  136.            0.000450    0.000425 
#> 8 13C 1; 17O 1  135.            0.0000900   0.0000850