Build Calibration Curve — ls_calibrate • libscanR

Constructs a calibration model from standards with known concentrations.

Usage

ls_calibrate(
  dataset,
  element,
  line_nm,
  concentrations,
  method = "univariate",
  internal_std_nm = NULL,
  window_nm = 1,
  pls_window_nm = NULL,
  n_components = 5,
  unit = "ppm",
  verbose = TRUE
)

Arguments

dataset: A ls_dataset() containing standard spectra. Spectra order must correspond to concentrations.
element: Character. Target element symbol.
line_nm: Numeric. Emission line wavelength (nm).
concentrations: Numeric vector of known concentrations, one per spectrum in dataset.
method: Character. "univariate" (default), "internal_std", "pls", or "cf_libs".
internal_std_nm: Numeric. Internal standard line wavelength, required for method = "internal_std".
window_nm: Numeric. Peak integration window. Default 1.
pls_window_nm: Numeric vector of length 2. Spectral window for PLS. Default c(line_nm - 5, line_nm + 5).
n_components: Integer. Number of PLS components. Default 5.
unit: Character. Concentration unit. Default "ppm".
verbose: Logical. Default TRUE.

Value

A ls_calibration() object.

Examples

ds <- ls_example_data("calibration")
conc <- ds$sample_info$concentration
cal <- ls_calibrate(ds, "Ca", 393.37, conc, verbose = FALSE)
print(cal)
#> <libs_calibration>
#> • Element: "Ca"
#> • Line: 393.37 nm
#> • Method: "univariate"
#> • Unit: "ppm"
#> • Standards: 27
#> • R-squared: 0.9497
#> • LOD: 3.96 ppm
#> • LOQ: 13.2 ppm