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SEC Calibration Standards - Complete Dataset

Source: R/data.R
sec_calibration_standards.Rd

Comprehensive calibration standard data for SEC/GPC analysis, containing polystyrene and PMMA narrow standards with certificate values, retention data, and Mark-Houwink parameters. Based on commercial standard kits.

Usage

sec_calibration_standards

Format

A tibble with 26 rows and 19 columns:

standard_name

Character. Standard identifier (e.g., "PS-67500", "PMMA-30300")

polymer_type

Character. Either "polystyrene" or "pmma"

kit_name

Character. Commercial kit name for reference

mp

Numeric. Peak molecular weight in Da (most commonly used for calibration)

mn

Numeric. Number-average molecular weight in Da

mw

Numeric. Weight-average molecular weight in Da

dispersity

Numeric. Polydispersity index (Mw/Mn), typically 1.02-1.05

mp_uncertainty

Numeric. Relative uncertainty in Mp (e.g., 0.05 = 5%)

log_mp

Numeric. log10(Mp) for calibration curve fitting

log_mw

Numeric. log10(Mw)

log_mn

Numeric. log10(Mn)

retention_time

Numeric. Peak retention time in minutes

retention_volume

Numeric. Peak retention volume in mL

k_value

Numeric. Mark-Houwink K constant in mL/g

a_value

Numeric. Mark-Houwink exponent (alpha)

intrinsic_viscosity

Numeric. Intrinsic viscosity in mL/g

log_hydrodynamic_vol

Numeric. log10(M * [eta]) for universal calibration

dn_dc

Numeric. Refractive index increment in mL/g

notes

Character. Special notes (e.g., near exclusion limit)

Source

Synthetic data based on typical commercial narrow standards (e.g., Agilent EasiVial, PSS ReadyCal) with realistic retention times for PLgel Mixed-C columns in THF at 1.0 mL/min.

Details

This dataset enables several key calibration workflows:

Conventional Calibration: Use retention_time (or retention_volume) and log_mp with step_sec_conventional_cal to build a calibration curve.

Universal Calibration: Use log_hydrodynamic_vol vs retention for polymer-independent calibration. The Mark-Houwink parameters (k_value, a_value) enable conversion between polymers.

Quality Assessment: The mp_uncertainty values (from typical certificates) enable uncertainty propagation through the calibration. Dispersity values confirm standards are suitably narrow.

Polymer Types:

  • 16 polystyrene standards (162 Da to 3,150,000 Da)

  • 10 PMMA standards (602 Da to 1,190,000 Da)

Mark-Houwink Parameters (THF, 35°C):

  • Polystyrene: K = 0.000141 mL/g, a = 0.700

  • PMMA: K = 0.000128 mL/g, a = 0.690

See also

sec_ps_standards for polystyrene-only subset sec_pmma_standards for PMMA-only subset step_sec_conventional_cal for conventional calibration step_sec_universal_cal for universal calibration

Other sec-data: sec_branched, sec_copolymer, sec_pmma_standards, sec_protein, sec_ps_standards, sec_raw_multidetector, sec_raw_standards, sec_raw_unknowns, sec_system_suitability, sec_triple_detect

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

Examples

library(dplyr)
data(sec_calibration_standards)

# View the polystyrene standards
sec_calibration_standards |>
  filter(polymer_type == "polystyrene") |>
  select(standard_name, mp, log_mp, retention_time)
#> # A tibble: 16 × 4
#>    standard_name      mp log_mp retention_time
#>    <chr>           <dbl>  <dbl>          <dbl>
#>  1 PS-3150000    3150000   6.50           11.2
#>  2 PS-1870000    1870000   6.27           11.6
#>  3 PS-1090000    1090000   6.04           12.1
#>  4 PS-630000      630000   5.80           12.6
#>  5 PS-430000      430000   5.63           13.2
#>  6 PS-216000      216000   5.33           13.8
#>  7 PS-120000      120000   5.08           14.3
#>  8 PS-67500        67500   4.83           15.0
#>  9 PS-33500        33500   4.53           15.5
#> 10 PS-19800        19800   4.30           16.1
#> 11 PS-9680          9680   3.99           16.7
#> 12 PS-5030          5030   3.70           17.4
#> 13 PS-2970          2970   3.47           17.9
#> 14 PS-1050          1050   3.02           18.9
#> 15 PS-580            580   2.76           19.4
#> 16 PS-162            162   2.21           20.8

# Compare PS and PMMA at similar MW - PMMA elutes later (smaller Rh)
sec_calibration_standards |>
  filter(mp > 60000 & mp < 80000) |>
  select(standard_name, polymer_type, mp, retention_time)
#> # A tibble: 2 × 4
#>   standard_name polymer_type    mp retention_time
#>   <chr>         <chr>        <dbl>          <dbl>
#> 1 PMMA-67700    pmma         67700           14.8
#> 2 PS-67500      polystyrene  67500           15.0

# Prepare standards for conventional calibration
ps_cal <- sec_calibration_standards |>
  filter(polymer_type == "polystyrene") |>
  select(retention = retention_time, log_mw = log_mp)