MassSpecMethod_SuspectScreening_StreamFind S7 class — MassSpecMethod_SuspectScreening

Settings for performing suspect screening using a data.frame with target compounds.

Usage

MassSpecMethod_SuspectScreening_StreamFind(
  database = data.table::data.table(name = character(), formula = character(), mass =
    numeric()),
  ppm = 5,
  sec = 10,
  ppmMS2 = 10,
  mzrMS2 = 0.008,
  minCusiness = 0.5,
  minFragments = 3,
  filtered = FALSE
)

Arguments

database: A data.frame with at least the columns name and mass, indicating the name and neutral monoisotopic mass of the suspect targets.
ppm: Numeric of length one with the mass deviation, in ppm.
sec: Numeric of length one with the time deviation, in seconds.
ppmMS2: Numeric (length 1) with the mass deviation for MS2, in ppm.
mzrMS2: Numeric length 1 with the absolute m/z range window for matching MS2 fragments with experimental MS2 traces.
minCusiness: Numeric length 1 with the minimum cusiness value of the experimental and database fragments for a feature to be considered a suspect.
minFragments: Integer (length 1) with the minimum number of fragments.
filtered: Logical (length 1). When TRUE, filtered features/groups are considered.

Value

A MassSpecMethod_SuspectScreening_StreamFind object.