Ranked adduct-conflict demos: PAVE adduct -> adduct -> ... -> metabolite — compare_pave_adduct_conflict

For each manual adduct conflict PAVE adduct feature, walk upstream along consecutive adduct edges in cn.seed.ig to the metabolite root. Each edge is labelled M-H > M+XXX using the child feature's pave_adduct or description. Demos with chain_length below min_chain_length are dropped (default 3: metabolite plus at least two adduct steps).

Usage

compare_pave_adduct_conflict_demos(
  assignment,
  object,
  pave.trace.merged.lib = NULL,
  i.pol = 0,
  reason = "adduct conflict",
  min_chain_length = 3L
)

Arguments

assignment: Path to assignment xlsx or data frame with feature_id and reason.
object: MSdev object after TRACE_workflow().
pave.trace.merged.lib: Optional merged library table with feature_id and trace_lib; when NULL, TRACE lib hits are taken from assignment rows.
i.pol: Polarity index (0 = negative).
reason: Manual-review reason label (default "adduct conflict").
min_chain_length: Minimum nodes in the adduct-parent chain (default 3 = metabolite + \(\ge 2\) adduct steps).

Value

A list with demos (ranked list of demo objects) and summary (one row per demo).