Molecular formula plausibility scores

Percentage scores for molecular formula plausibility based on Rules 2, 4, 5 and 6 of Kind et al 2007.

Usage

goldenRulesScore(golden_rules)

Arguments

golden_rules

a tibble containing golden rule heuristic checks results as from goldenRules()

Value

A tibble containing golden rules plausibility percentage scores.

References

Kind, T. and Fiehn, O., 2007. Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. BMC bioinformatics, 8(1), pp.1-20.

Examples

c('H2O','C12H22O11') %>% 
  goldenRules() %>% 
  goldenRulesScore()
#> # A tibble: 2 × 6
#>   MF        `LEWIS and SENIOR` `Element ratios` `Element counts` CHO p…¹ Plaus…²
#>   <chr>                  <dbl>            <dbl>            <dbl>   <dbl>   <dbl>
#> 1 C12H22O11                1                  1                1       1   100  
#> 2 H2O                      0.5                1                1       1    87.5
#> # … with abbreviated variable names ¹​`CHO proportion`, ²​`Plausibility (%)`