R/RcppExports.R

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

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# Generator token: 10BE3573-1514-4C36-9D1C-5A225CD40393

#' Elemental information
#' @description Elemental information
#' @return A tibble containing elemental information.
#' @examples elements()
#' @export
elements <- function() {
    .Call('_mzAnnotation_elements', PACKAGE = 'mzAnnotation')
}

#' Calculate suitable elemental frequency ranges
#' @description Calculate elemental frequency ranges for a given mass which are suitable for molecular formula generation.
#' @param mass molecular mass
#' @return A list of minimum and maximum frequencies for each element. 
#' @examples
#' suitableElementRanges(342.11621)
#' @export
suitableElementRanges <- function(mass) {
    .Call('_mzAnnotation_suitableElementRanges', PACKAGE = 'mzAnnotation', mass)
}

generate <- function(measured_mass, ppm, charge, element_ranges) {
    .Call('_mzAnnotation_generate', PACKAGE = 'mzAnnotation', measured_mass, ppm, charge, element_ranges)
}

#' Calculate a ppm error range
#' @description Calculate the upper and lower parts per million error boundaries for a given *m/z*.
#' @param mz the *m/z* for which to calculate the error range
#' @param ppm the parts per million
#' @return A list containing the lower and upper  error range limits.
#' @examples ppmRange(118.08626,5)
#' @export
ppmRange <- function(mz, ppm) {
    .Call('_mzAnnotation_ppmRange', PACKAGE = 'mzAnnotation', mz, ppm)
}