Golden rule tests for molecular formulas

Heuristic tests for molecular formulas based on the Golden Rules 2, 4, 5 and 6 from Kind et al 2007.

Usage

goldenRules(MF)

Arguments

MF

a vector of molecular formulas

Value

A tibble containing golden rule heuristic check results. TRUE is returned where relevant the Golden Rule is satisfied and FALSE where not. NA is returned where the rule is not relevant for a molecular formula.

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

goldenRules(c('H2O','C12H22O11'))
#> # A tibble: 2 × 15
#>   MF        LEWIS SENIOR H/C >…¹ H/C <…² N/C <…³ O/C <…⁴ P/C <…⁵ S/C <…⁶ NOP a…⁷
#>   <chr>     <lgl> <lgl>  <lgl>   <lgl>   <lgl>   <lgl>   <lgl>   <lgl>   <lgl>  
#> 1 H2O       TRUE  FALSE  NA      NA      NA      NA      NA      NA      NA     
#> 2 C12H22O11 TRUE  TRUE   TRUE    TRUE    NA      TRUE    NA      NA      NA     
#> # … with 5 more variables: `NOPS all >= 1; N < 10, O < 20, P < 4, S < 3` <lgl>,
#> #   `NOS all >= 6; N < 19, O < 14, S < 8` <lgl>,
#> #   `OPS all >= 1; O < 14, P < 3, S < 3` <lgl>,
#> #   `PSN all >= 1; P < 3, S < 3, N < 4` <lgl>, `CHO proportion` <dbl>, and
#> #   abbreviated variable names ¹​`H/C > 0.2`, ²​`H/C < 3.1`, ³​`N/C < 1.3`,
#> #   ⁴​`O/C < 1.2`, ⁵​`P/C < 0.3`, ⁶​`S/C < 0.8`,
#> #   ⁷​`NOP all >= 3; N < 11, O < 22, P < 6`