generateMF: Molecular formula generation

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

Molecular formula generation

Description

Exhaustive molecular formula generation for a specified molecular mass.

Usage

generateMF(
  mass,
  ppm = 1,
  charge = 0,
  element_ranges = suitableElementRanges(mass)
)

Arguments

mass	molecular mass
ppm	parts per million error tolerance
charge	total charge
element_ranges	named list of element ranges

Value

A tibble containing the generated molecular formulas, their theoretical mass and their PPM error.

Examples

generateMF(342.11621,
           element_ranges = list(C = c(0,12),
                                 H = c(0,22),
                                 O = c(0,11)))

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