R/multiple_get_neutral_formulas.R

In robertyoung3/PFCdetective: Utilities for Analyzing Mass Spectrometry Data for Perfluorinated Compounds (PFCs)

#' multiple_get_neutral_formulas
#'
#' This function applies the get_formulas() function to a group of neutral monoisotopic masses, rather than a single mass.
#'
#' @param neutral_masses a vector of numerics containing the neutral monoisotopic masses
#' @param num_formulas an integer indicating the maximum number of elemental compositions to return (default = 10)
#' @param mfRange a character string defining the range of expected elemental compositions (default = "C3-50 H0-100 O0-10 F2-30" for PFC characterization)
#'
#' @return a named list where each list element contains a tibble of elemental compositions
#' @export
#'
#' @examples
#' neutral_masses <- c(413.9735,          ## C8HF15O2 (PFOA) with small error
#'                     318.0301,          ## C9H7F9O2 with small error
#'                     518.0175)          ## C13H7F17O2 with small error
#' multiple_get_neutral_formulas(neutral_masses)
multiple_get_neutral_formulas <- function(neutral_masses, num_formulas = 10, mfRange = "C3-50 H0-100 O0-10 F2-30") {
  formulas_mult_neutral_masses <- neutral_masses %>%
    purrr::map(~get_neutral_formulas(neutral_mass = .,
                                     num_formulas,
                                     mfRange))
  names(formulas_mult_neutral_masses) <- neutral_masses
  return(formulas_mult_neutral_masses)
}