Simplify IsoX data

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())

Arguments

dataset

IsoX data that is to be simplified

add

additional columns to keep

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.