Calculate ratios between all element frequency combinations.
Usage
elementRatios(element_frequencies, elements = c("C", "H", "N", "O", "P", "S"))Arguments
- element_frequencies
a tibble containing element frequencies as returned by
elementFrequencies()- elements
a character vector of elements for which to calculate ratios
Value
A tibble containing element frequency ratios for all element combinations. NA is returned where
the element ratios are not relevant for a given molecular formula.
Examples
elementFrequencies(c('H2O','C12H22O11')) %>%
elementRatios()
#> # A tibble: 2 × 7
#> MF `C/H` `C/O` `H/C` `H/O` `O/C` `O/H`
#> <chr> <dbl> <dbl> <dbl> <dbl> <dbl> <dbl>
#> 1 H2O NA NA NA 2 NA 0.5
#> 2 C12H22O11 0.545 1.09 1.83 2 0.917 0.5