View source: R/relationship_calculaton.R
relationshipCalculator | R Documentation |
Calculate possible adduct, isotope and transformation relationships between m/z.
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() )
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 |
isotope_rules_table |
table containing isotope rules. Defaults to |
transformation_rules_table |
table containing transformation rules. Defaults to |
A tibble of possible adduct, isotope and transformation relationships between the specified m/z.
relationshipCalculator(c(132.03023,168.00691))
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