Description Usage Arguments Value Examples
View source: R/multiple_get_neutral_formulas.R
This function applies the get_formulas() function to a group of neutral monoisotopic masses, rather than a single mass.
1 2 3 4 5 | multiple_get_neutral_formulas(
neutral_masses,
num_formulas = 10,
mfRange = "C3-50 H0-100 O0-10 F2-30"
)
|
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) |
a named list where each list element contains a tibble of elemental compositions
1 2 3 4 | 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)
|
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