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()
#> orbi_read_isox() is loading .isox data from 1 file(s)...
#> - loaded 6449 peaks for 1 compounds (HSO4-) with 5 isotopocules (M0, 33S,
#> 17O, 34S, 18O) from testfile_flow.isox in 0.02 seconds.
#> orbi_simplify_isox() will keep only columns 'filepath', 'filename',
#> 'scan.no', 'time.min', 'compound', 'isotopocule', 'ions.incremental',
#> 'tic', 'it.ms'...
#> ...complete in 0.00 seconds.