get_neutral_formulas: get_neutral_formulas
In robertyoung3/PFCdetective: Utilities for Analyzing Mass Spectrometry Data for Perfluorinated Compounds (PFCs)
Description
Usage
Arguments
Value
Examples
View source: R/get_neutral_formulas.R
Description
This function takes a neutral monoisotopic mass and returns a series of elemental compositions, up to the maximum number of formulas specified in the num_formulas parameter.
Usage
1
2
3
4
5
get_neutral_formulas(
neutral_mass,
num_formulas = 10,
mfRange = "C3-50 H0-100 O0-10 F2-30"
)
Arguments
neutral_mass
a numeric containing the neutral monoisotopic mass of a chemical compound
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 tibble of elemental compositions
Examples
1
2
neutral_mass <- 413.9735 ## C8HF15O2 (PFOA) with small error
get_neutral_formulas(neutral_mass)
robertyoung3/PFCdetective documentation built on June 5, 2020, 2:37 p.m.
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
Description Usage Arguments Value Examples
View source: R/get_neutral_formulas.R
Description
This function takes a neutral monoisotopic mass and returns a series of elemental compositions, up to the maximum number of formulas specified in the num_formulas parameter.
Usage
1 2 3 4 5 | get_neutral_formulas(
neutral_mass,
num_formulas = 10,
mfRange = "C3-50 H0-100 O0-10 F2-30"
)
|
Arguments
neutral_mass |
a numeric containing the neutral monoisotopic mass of a chemical compound |
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 tibble of elemental compositions
Examples
1 2 | neutral_mass <- 413.9735 ## C8HF15O2 (PFOA) with small error
get_neutral_formulas(neutral_mass)
|
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
Embedding an R snippet on your website
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.