multiple_get_neutral_formulas: multiple_get_neutral_formulas

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

Description

This function applies the get_formulas() function to a group of neutral monoisotopic masses, rather than a single mass.

Usage

multiple_get_neutral_formulas(
  neutral_masses,
  num_formulas = 10,
  mfRange = "C3-50 H0-100 O0-10 F2-30"
)

Arguments

neutral_masses	a vector of numerics containing the neutral monoisotopic masses
num_formulas	an integer indicating the maximum number of elemental compositions to return (default = 10)
mfRange	a character string defining the range of expected elemental compositions (default = "C3-50 H0-100 O0-10 F2-30" for PFC characterization)

Value

a named list where each list element contains a tibble of elemental compositions

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)

robertyoung3/PFCdetective documentation built on June 5, 2020, 2:37 p.m.