flag_remove {msPurity} | R Documentation

## Flag and remove unwanted peaks

### Description

On an xcmsSet object, filter flag and remove unwanted peaks. When the peaks are removed, the the xcmsSet object can be regrouped using xcms::group. The function then checks if any blank peaks are still present and the process is repeated.

The output is a list of the updated xcmsSet object, grouped peaklist and the blank removed peaks

### Usage

    flag_remove(xset, pol = NA, rsd_i_blank = NA, minfrac_blank = 0.5,
      rsd_rt_blank = NA, ithres_blank = NA, s2b = 10,
      ref.class = "blank", egauss_thr = NA, rsd_i_sample = NA,
      minfrac_sample = 0.7, rsd_rt_sample = NA, ithres_sample = NA,
      minfrac_xcms = 0.7, mzwid = 0.025, bw = 5, out_dir = ".",
      temp_save = FALSE, remove_spectra = TRUE, grp_rm_ids = NA)

### Arguments

`xset` | object; xcmsSet object
`pol` | str; polarity (just used for naming purpose for files being saved) [positive, negative, NA]
`rsd_i_blank` | numeric; RSD threshold for the blank
`minfrac_blank` | numeric; minimum fraction of files for features needed for the blank
`rsd_rt_blank` | numeric; RSD threshold for the RT of the blank
`ithres_blank` | numeric; Intensity threshold for the blank
`s2b` | numeric; fold change (sample/blank) needed for sample peak to be allowed. e.g. if s2b set to 10 and the recorded sample 'intensity' value was 100 and blank = 10. 1000/10 = 100 so sample has fold change higher than the threshold and the peak is not considered a blank
`ref.class` | str; A string representing the class that will be used for the blank.
`egauss_thr` | numeric; Threshold for filtering out non gaussian shaped peaks. Note this only works if the verbose option was set for XCMS;
`rsd_i_sample` | numeric; RSD threshold for the sample
`minfrac_sample` | numeric; minimum fraction of files for features needed for the sample
`rsd_rt_sample` | numeric; RSD threshold for the RT of the sample
`ithres_sample` | numeric; Intensity threshold for the sample
`minfrac_xcms` | numeric; minfrac for xcms grouping
`mzwid` | numeric; xcms grouping parameter
`bw` | numeric; xcms grouping parameter
`out_dir` | str; out directory
`temp_save` | boolean; Assign True if files for each step saved (for testing purpsoses)
`remove_spectra` | bool; TRUE if flagged spectra is to be removed
`grp_rm_ids` | vector; vector of grouped_xcms peaks to remove (coresponds to the row from xcms::group output)

### Value

list(xset, grp_peaklist, removed_peaks)

### Examples

    msPths <- list.files(system.file("extdata", "lcms", "mzML", package="msPurityData"), full.names = TRUE)
    xset <- xcms::xcmsSet(msPths)
    xset@phenoData[,1] <- c('blank', 'blank', 'sample', 'sample')
    xset <- xcms::group(xset)
    fr = flag_remove(xset)

[Package msPurity version 1.10.0 Index]