Build initial TRACE CN/adduct/isotope/fragment candidate networks — TRACE_get_CN_net • TRACE

Build initial TRACE CN/adduct/isotope/fragment candidate networks

Usage

TRACE_get_CN_net(
  object,
  i.pol,
  rt.tol = 10,
  ppm = 5,
  ratio.adjust = c(1, 1, 1, 1),
  TRACE_cor_cutoff = 0.75
)

Arguments

object: MSdev object.
i.pol: Polarity index. `0` for negative and `1` for positive.
rt.tol: RT tolerance in seconds.
ppm: m/z tolerance in ppm.
ratio.adjust: Numeric vector of length 4 used to adjust the theoretical CN labelling ratio across `S12C14N`, `S12C15N`, `S13C14N`, `S13C15N`.
TRACE_cor_cutoff: Minimum `TRACE_cor` to retain a CN hit.

Value

Updated MSdev object with intermediate data in `object@advancedAna$TRACE_temp[[pol]]`.