find_candidate_anchors.RdIdentify peaks which are exclusively associated with a given m/z and thus can be unambiguously identified across samples for retention time alignment.
find_candidate_anchors(
mzroll_db_con,
clamr_config,
n_anchors = 30L,
anchor_rank_cutoff = 0.5
)a connection to a mzroll database as produced by mzroll_db_sqlite
a named list of mass spec parameters with special formatting of instrument tolerances generated by build_clamr_config.
number of anchor points to search for.
rank cutoff for a viable anchors, smaller is better, ranks are scaled to [0,1].
a tibble containing the 10-best scoring mz, rt pairs within each rt bin.
The function aims to identify mz, rt pairs which can serve as anchor points for retention time alignment. MAVEN will find these anchors in each sample and enforce that all anchors peaks have the same retention time, other peaks retention times will then be shifted by linearly interpolating between flanking anchors.
if (FALSE) {
future::plan("multicore")
mzroll_db_con <- clamr::mzroll_db_sqlite("/tmp/M005A-set123.mzrollDB")
clamr_config <- clamr::build_clamr_config(list(MS1tol = "10ppm", MS2tol = "20ppm"))
find_candidate_anchors(mzroll_db_con, clamr_config, n_anchors = 30L, anchor_rank_cutoff = 0.5)
}