Partitions the CN seed graph by MS-derived edge connectivity, then applies
PAVE-style global assignment within each component: all simple paths between
node pairs are scored using accumulated m/z and RT error; paths whose
cumulative adduct formula change (fragment/isotope/CN edges excluded) is not
in the adduct mass-difference table are blocked.
Nodes are clustered into mutually compatible subnetworks using connection
scores.
Usage
TRACE_network_assignment(
object,
i.pol,
max_path_length = 6L,
connection_cutoff = 0.5
)
Arguments
- object
MSdev object.
- i.pol
Polarity index. `0` for negative and `1` for positive.
- max_path_length
Maximum hops for simple-path enumeration (default `6`).
- connection_cutoff
Minimum pairwise connection score to link nodes in the
same assignment group (default `0.5`).
Value
Updated MSdev object with `cn.seed.ig`, `cn.seed.assign`, and
`xcms.net.candidate` in `object@advancedAna$TRACE_temp[[pol]]`.