Calculate possible adduct, isotope and transformation relationships between m/z.
Usage
relationshipCalculator(
mz,
limit = 0.001,
adducts = c("[M-H]1-", "[M+Cl]1-", "[M+K-2H]1-"),
isotopes = NA,
transformations = NA,
adduct_rules_table = adduct_rules(),
isotope_rules_table = isotope_rules(),
transformation_rules_table = transformation_rules()
)Arguments
- mz
a vector of mass to charge ratios
- limit
the limit of mass deviation for associations. Defaults to 0.001
- adducts
character vector of possible adducts names to test
- isotopes
character vector of possible isotopes to test
- transformations
character vector of possible transformations to test
- adduct_rules_table
table containing adduct formation rules. Defaults to
adduct_rules().- isotope_rules_table
table containing isotope rules. Defaults to
isotope_rules().- transformation_rules_table
table containing transformation rules. Defaults to
transformation_rules().
Value
A tibble of possible adduct, isotope and transformation relationships between the specified m/z.
Examples
relationshipCalculator(c(132.03023,168.00691))
#> # A tibble: 1 × 9
#> `m/z1` `m/z2` Adduct1 Adduct2 Isotope1 Isotope2 Transformation1 Trans…¹ Error
#> <dbl> <dbl> <chr> <chr> <lgl> <lgl> <lgl> <lgl> <dbl>
#> 1 132. 168. [M-H]1- [M+Cl]1- NA NA NA NA 0
#> # … with abbreviated variable name ¹Transformation2