Add custom annotations to an mmo object

Match features to a custom DB by m/z (ppm) and RT (minutes) tolerances and attach a list-column of candidate compound IDs per feature.

Usage

AddCustomAnnot(mmo, DB_file, mztol = 5, rttol = 0.5)

Arguments

mmo

An mmo object created by GetMZmineFeature().

DB_file

CSV path with at least columns compound, mz, rt.

mztol

m/z tolerance in ppm (default 5).

rttol

RT tolerance in minutes (default 0.5).

Value

The same mmo object with mmo$custom_annot (id, feature, custom_annot).

Examples

if (FALSE) {
mmo <- AddCustomAnnot(mmo, DB_file = "path/to/custom_db.csv", mztol = 5, rttol = 0.5)
}