Manually Update Observed RT for either all compounds, all next samples, or single compound and sample

Update RT for either all compounds, all next samples, or single compound and sample

Usage

update_RT(
  chrom_res,
  compound_id,
  sample_id = NULL,
  peak_start,
  peak_end,
  mode = "auto",
  target = "single",
  force = FALSE,
  comment = "",
  flag = FALSE
)

Arguments

chrom_res: ChromRes object
compound_id: Compound ID
sample_id: Sample ID (required for "single" and "all_next", must be NULL for "all")
peak_start: Minimum RT value
peak_end: Maximum RT value
mode: Mode of update. Options are "auto", "manual", "ai". Default is "auto"
target: Target of update. Options are "single", "all", "all_next". Default is "single"
force: Force update if previous peak exists. Default is FALSE
comment: Comment for the update. Default is an empty string
flag: Flag the peak after update. Default is FALSE

Value

Updated ChromRes object

Details

- target = "single": Updates RT for one compound and sample - target = "all": Updates expected RT for all samples (sets expected bounds) - target = "all_next": Updates RT for specified sample and subsequent samples

All modes affect both observed and expected RT values: - "manual": Sets exact peak bounds, marks as manual - "auto": Auto-detects peaks within bounds - "ai": AI-based peak detection

Examples

if (FALSE) { # \dontrun{
update_RT(chrom_res, compound_id = 1, sample_id = 1,
          peak_start = 0.1, peak_end = 1, target = "single")
} # }