relationshipCalculator: m/z relationship calculation

In jasenfinch/mzAnnotation: Tools for Putative Annotation of Electrospray Ionisation High Resolution Mass Spectrometry Data

m/z relationship calculation

Description

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))

jasenfinch/mzAnnotation documentation built on Feb. 25, 2023, 1:27 a.m.