PKbioanalysis (version 0.5.0)

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

Description

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
)

Value

Updated ChromRes object

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

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) {
update_RT(chrom_res, compound_id = 1, sample_id = 1,
          peak_start = 0.1, peak_end = 1, target = "single")
}