Generates all label-count combinations across tracers with their mass shifts.
Builds all directed feature pairs from featureDefinitions whose
retention times differ by less than rt.tol. Used as the RT filter before
isotope mass-shift matching.
Usage
get_xcms_feature_connect(xcms.xcms, rt.tol = 5)
Arguments
- xcms.xcms
XCMSnExp with feature definitions.
- rt.tol
Retention time tolerance in seconds (default 5).
- iso_ele
Character vector of isotope element strings.
- max_label
Named numeric vector of maximum labels per tracer.
Value
Data.frame with columns for each tracer's label count, total.count, and mass.shift.
Data frame with integer from/to row indices, feature ids, m/z, rt,
mz.diff, rt.diff, and mz.mean (mean m/z of the pair).