Generate molecular formulas for a specified ionisation product accurate m/z.
Usage
ipMF(
mz,
adduct = "[M+H]1+",
isotope = NA,
ppm = 5,
adduct_rules_table = adduct_rules(),
isotope_rules_table = isotope_rules()
)Arguments
- mz
accurate m/z
- adduct
ionisation product adduct
- isotope
ionisation product isotope
- ppm
parts per million error tolerance threshold
- adduct_rules_table
a tibble containing available adduct formation rules. Defaults to
adduct_rules().- isotope_rules_table
a tibble containing available isotopic rules. Defaults to
isotope_rules().
Examples
ipMF(118.08626,adduct = '[M+H]1+')
#> # A tibble: 2 × 9
#> MF Adduct Isotope Measured m…¹ Measu…² Theor…³ Theor…⁴ PPM e…⁵ Plaus…⁶
#> <chr> <chr> <lgl> <dbl> <dbl> <dbl> <dbl> <dbl> <dbl>
#> 1 C5H11NO2 [M+H]1+ NA 118. 117. 118. 117. 0 98.7
#> 2 CH14N2O2P [M+H]1+ NA 118. 117. 118. 117. 2.63 54.6
#> # … with abbreviated variable names ¹`Measured m/z`, ²`Measured M`,
#> # ³`Theoretical m/z`, ⁴`Theoretical M`, ⁵`PPM error`, ⁶`Plausibility (%)`