calcMZ: Calculate the m/z of a mass

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

Calculate the m/z of a mass

Description

Calculate the mass to charge ratio for a given molecular mass, adduct, isotope and transformation.

Usage

calcMZ(
  M,
  adduct = "[M+H]1+",
  isotope = NA,
  transformation = NA,
  adduct_rules_table = adduct_rules(),
  isotope_rules_table = isotope_rules(),
  transformation_rules_table = transformation_rules()
)

Arguments

M	molecular mass
adduct	adduct to apply
isotope	isotope to apply
transformation	transformation to apply
adduct_rules_table	adduct table containing available adduct rules. Defaults to adducts().
isotope_rules_table	isotope table containing available isotope rules. Defaults to isotopes().
transformation_rules_table	transformations table containing available transformations rules. Defaults to transformations().

Examples

calcMZ(
  M = 116.05182,
  adduct = '[M+H]1+',
  isotope = '13C',
  transformation = 'M - [O] + [NH2]')

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