Keep only columns that are directly relevant for isotopocule ratio analysis. This function is optional and does not affect any downstream function calls.
Usage
orbi_simplify_isox(dataset, add = c())Value
A tibble containing only the 9 columns: filepath, filename, scan.no, time.min, compound, isotopocule, ions.incremental, tic, it.ms, plus any additional columns defined in the add argument
Examples
fpath <- system.file("extdata", "testfile_flow.isox", package="isoorbi")
df <- orbi_read_isox(file = fpath) |> orbi_simplify_isox()
#> ✔ [20ms] orbi_read_isox() loaded 6449 peaks for 1 compound (HSO4-) with 5
#> isotopocules (M0, 33S, 17O, 34S, and 18O) from testfile_flow.isox
#> ✔ [5ms] orbi_simplify_isox() kept columns filepath, filename, scan.no,
#> time.min, compound, isotopocule, ions.incremental, tic, and it.ms