1 Basics

This vignette describes some basic functions.

Check the raw data and alignment

First, check if the raw data can be aligned to your expectations:

check_chromatograms_alignment(show_example = TRUE)

Or, with more details:

check_chromatograms_alignment(
  show_example = TRUE,
  time_min = 0.5,
  time_max = 35.0,
  type = "improved",
  chromatograms = c(
    "bpi_pos",
    "cad_pos",
    "pda_pos",
    "bpi_neg",
    "cad_neg",
    "pda_neg"
  )
)

How it should not look like (CAD and PDA shifts incorrectly set):

check_chromatograms_alignment(
  show_example = TRUE,
  time_min = 0.5,
  time_max = 35.0,
  cad_shift = 1,
  pda_shift = 2,
  type = "baselined",
  chromatograms = c(
    "bpi_pos",
    "cad_pos",
    "pda_pos"
  )
)

Check the peak integration

Another critical parameter is the peak integration. Below are some illustrations:

check_peaks_integration(
  show_example = TRUE,
  chromatogram = "improved"
)

Some peaks are still missed but it looks overall correct.

Depending on the runs, this can get slightly better with baseline correction:

check_peaks_integration(
  show_example = TRUE
)

We now recommend you to read the next vignette.