elementRatios: Calculate element ratios

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

Calculate element ratios

Description

Calculate ratios between all element frequency combinations.

Usage

elementRatios(element_frequencies, elements = c("C", "H", "N", "O", "P", "S"))

Arguments

element_frequencies	a tibble containing element frequencies as returned by elementFrequencies()
elements	a character vector of elements for which to calculate ratios

Value

A tibble containing element frequency ratios for all element combinations. NA is returned where the element ratios are not relevant for a given molecular formula.

Examples

elementFrequencies(c('H2O','C12H22O11')) %>% 
  elementRatios()

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