ipMF: Ionisation product molecular formula generation

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

Ionisation product molecular formula generation

Description

Generate molecular formulas for a specified ionisation product accurate m/z.

Usage

ipMF(
  mz,
  adduct = "[M+H]1+",
  isotope = NA,
  ppm = 5,
  adduct_rules_table = adduct_rules(),
  isotope_rules_table = isotope_rules()
)

Arguments

mz	accurate m/z
adduct	ionisation product adduct
isotope	ionisation product isotope
ppm	parts per million error tolerance threshold
adduct_rules_table	a tibble containing available adduct formation rules. Defaults to adduct_rules().
isotope_rules_table	a tibble containing available isotopic rules. Defaults to isotope_rules().

Examples

ipMF(118.08626,adduct = '[M+H]1+')

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