Match m/z / RT and extract all CN labeling forms for a metabolite

Match m/z / RT and extract all CN labeling forms for a metabolite

Usage

extract_cn_labeling_forms(
  pave_formula,
  seed_mz,
  seed_rt,
  xcms_fdf,
  xcms_mat,
  xcms_se,
  ppm = 3,
  rt_tol = 5
)

Arguments

pave_formula

Metabolite CN formula (e.g. `"C10N5"`).

seed_mz

Seed feature m/z.

seed_rt

Seed feature RT (seconds).

xcms_fdf

xcms feature definition data.frame with `mzmed`, `rtmed`.

xcms_mat

Intensity matrix (features × samples).

xcms_se

SummarizedExperiment with `sample.name` and `group`.

ppm

m/z tolerance in ppm.

rt_tol

RT tolerance in seconds.

Value

A list with `cn_table`, `exp_mat`, `c_max`, and `n_max`, or `NULL` when fewer than two labeling forms are matched.