Element count checks

Element count checks based on Rule 6 of the Seven Golden Rules by Kind et al 2007.

Usage

elementCountCheck(element_frequencies)

Arguments

element_frequencies

a tibble containing element frequencies as returned by elementFrequencies()

Value

A tibble containing results of the element count checks. The column headers specify the check criteria. TRUE is returned where relevant checks are passed and FALSE where not. NA is returned where the check is not relevant.

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

elementFrequencies(c('H2O','C12H22O11')) %>% 
  elementCountCheck()
#> # A tibble: 2 × 6
#>   MF        NOP all >= 3; N < 11, O < 22, P < …¹ NOPS …² NOS a…³ OPS a…⁴ PSN a…⁵
#>   <chr>     <lgl>                                <lgl>   <lgl>   <lgl>   <lgl>  
#> 1 H2O       NA                                   NA      NA      NA      NA     
#> 2 C12H22O11 NA                                   NA      NA      NA      NA     
#> # … with abbreviated variable names ¹​`NOP all >= 3; N < 11, O < 22, P < 6`,
#> #   ²​`NOPS all >= 1; N < 10, O < 20, P < 4, S < 3`,
#> #   ³​`NOS all >= 6; N < 19, O < 14, S < 8`,
#> #   ⁴​`OPS all >= 1; O < 14, P < 3, S < 3`, ⁵​`PSN all >= 1; P < 3, S < 3, N < 4`