Save SEC Calibration Parameters

Extracts calibration parameters from a prepped recipe and saves them to a file for later reuse. This allows calibrations to be established once and applied to future analyses without re-fitting.

Usage

save_sec_calibration(
  prepped_recipe,
  file,
  step_number = NULL,
  metadata = NULL,
  overwrite = FALSE
)

Arguments

prepped_recipe

A prepped recipe containing a trained calibration step (e.g., step_sec_conventional_cal).

file

Path to save the calibration file. File extension determines format: .rds for RDS format (default), .yaml or .yml for YAML format.

step_number

Integer. Which step to extract calibration from. If NULL (default), finds the first calibration step automatically.

metadata

Optional named list of additional metadata to include (e.g., instrument, column, analyst, date).

overwrite

Logical. If TRUE, overwrite existing file. Default FALSE.

Value

Invisibly returns the calibration object that was saved.

Details

The saved calibration includes:

• Calibration fit coefficients and polynomial degree

• Calibration range (valid elution range)

• Fit diagnostics (R², RMSE, per-standard results)

• Original standards data

• Settings (fit_type, extrapolation, log_output)

• Timestamp and version information

• Optional user-provided metadata

RDS format preserves all R objects exactly and is recommended for most uses. YAML format is human-readable and useful for documentation or version control.

See also

load_sec_calibration(), step_sec_conventional_cal()

Other sec-calibration: load_sec_calibration(), sec_calibration_standards, sec_pmma_standards, sec_ps_standards, step_sec_broad_standard(), step_sec_conventional_cal(), step_sec_universal_cal()

Examples

if (FALSE) { # \dontrun{
# Create and prep a calibration recipe
ps_standards <- data.frame(
  retention = c(12.5, 13.2, 14.1, 15.0, 16.2, 17.5),
  log_mw = c(6.0, 5.5, 5.0, 4.5, 4.0, 3.5)
)

rec <- recipe(~., data = sample_data) |>
  step_sec_conventional_cal(standards = ps_standards, fit_type = "cubic") |>
  prep()

# Save calibration for later use
save_sec_calibration(
  rec,
  "ps_calibration.rds",
  metadata = list(
    column = "PLgel 5um Mixed-C",
    instrument = "Agilent 1260",
    analyst = "JW"
  )
)
} # }