Calculate absorb-form fractions per sample — compute_absorb

For each labeling form `CxNy`, the absorb form is `C(Cmax - x)N(Nmax - y)`. Intensities are normalized to a reference group and converted to fractions within each sample.

Usage

compute_absorb_forms(
  cn_result,
  xcms_se,
  norm_group = "NSA",
  norm_replicates = 10
)

Arguments

cn_result: Output of [extract_cn_labeling_forms()].
xcms_se: SummarizedExperiment with `sample.name`, `sample.type`, `group`.
norm_group: Sample group used for intensity normalization.
norm_replicates: Divisor for the normalization sum (replicate count).

Value

A data.frame with absorb fractions and patterns per sample.