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Simulated HPLC Chromatography Data

Source: R/data-hplc.R
hplc_chromatograms.Rd

Simulated HPLC-UV chromatogram data for demonstration of chromatographic preprocessing and peak analysis. The dataset represents a separation of five phenolic compounds (caffeine, theobromine, catechin, epicatechin, and quercetin) with 20 samples of varying concentrations.

Format

A tibble with 30,020 observations and 8 variables:

sample_id

Integer sample identifier (1-20)

time_min

Retention time in minutes (0-15, 0.01 min resolution)

absorbance_mAU

UV absorbance signal in milli-absorbance units

caffeine_conc

True caffeine concentration (mg/L) for calibration

theobromine_conc

True theobromine concentration (mg/L)

catechin_conc

True catechin concentration (mg/L)

epicatechin_conc

True epicatechin concentration (mg/L)

quercetin_conc

True quercetin concentration (mg/L)

Source

Simulated data generated for the measure package. See data-raw/generate_datasets.R for the generation script.

Details

The chromatograms include realistic features such as:

  • Gaussian peak shapes with compound-specific widths

  • Baseline drift

  • Instrumental noise

  • Small retention time variations between runs

  • Concentration-dependent peak heights

This dataset is useful for demonstrating:

  • Baseline correction methods

  • Peak detection and integration

  • Calibration curve construction

  • Retention time alignment

The peaks appear at approximately these retention times:

  • Caffeine: ~2.5 min

  • Theobromine: ~4.2 min

  • Catechin: ~6.8 min

  • Epicatechin: ~9.1 min

  • Quercetin: ~12.3 min

See also

sec_chromatograms for SEC/GPC chromatography data

Examples

data(hplc_chromatograms)

# View structure
str(hplc_chromatograms)
#> tibble [30,020 × 8] (S3: tbl_df/tbl/data.frame)
#>  $ sample_id       : int [1:30020] 1 1 1 1 1 1 1 1 1 1 ...
#>  $ time_min        : num [1:30020] 0 0.01 0.02 0.03 0.04 0.05 0.06 0.07 0.08 0.09 ...
#>  $ absorbance_mAU  : num [1:30020] 6.39 7.14 11.21 9.25 5.82 ...
#>  $ caffeine_conc   : num [1:30020] 141 141 141 141 141 ...
#>  $ theobromine_conc: num [1:30020] 115 115 115 115 115 ...
#>  $ catechin_conc   : num [1:30020] 47.2 47.2 47.2 47.2 47.2 ...
#>  $ epicatechin_conc: num [1:30020] 93.1 93.1 93.1 93.1 93.1 ...
#>  $ quercetin_conc  : num [1:30020] 45.7 45.7 45.7 45.7 45.7 ...

# Get a single chromatogram
library(dplyr)
chrom_1 <- hplc_chromatograms |> filter(sample_id == 1)

# Plot (if ggplot2 available)
if (requireNamespace("ggplot2", quietly = TRUE)) {
  library(ggplot2)
  ggplot(chrom_1, aes(x = time_min, y = absorbance_mAU)) +
    geom_line() +
    labs(x = "Retention Time (min)", y = "Absorbance (mAU)",
         title = "HPLC Chromatogram")
}