calcM: Calculate the molecular mass of an m/z

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

Calculate the molecular mass of an m/z

Description

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

Usage

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

Arguments

mz	mass to charge ratio
adduct	adduct to apply
isotope	isotope to apply
transformation	transformation to apply
adduct_rules_table	tibble containing available adduct formation rules. Defaults to adduct_rules().
isotope_rules_table	tibble containing available isotopic rules. Defaults to isotope_rules().
transformation_rules_table	tibble containing available transformation rules. Defaults to transformation_rules().

Examples

calcM(
  mz = 118.08626,
  adduct = '[M+H]1+',
  isotope = '13C',
  transformation = 'M - [O] + [NH2]')

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