filterLowaccResults: Filter peaks with low accuracy

In sneumann/RMassBank: Workflow to process tandem MS files and build MassBank records

Description

Filters a peak table (with annotated formulas) for accuracy. Low-accuracy peaks are removed.

Usage

filterLowaccResults(peaks, mode="fine", filterSettings  = getOption("RMassBank")$filterSettings)

Arguments

peaks	A data frame with at least the columns mzFound and dppm.
mode	coarse or fine, see below.
filterSettings	Settings for filtering. For details, see documentation of analyzeMsMs

Details

In the coarse mode, mass tolerance is set to 10 ppm (above m/z 120) and 15 ppm (below m/z 120). This is useful for formula assignment before recalibration, where a wide window is desirable to accomodate the high mass deviations at low m/z values, so we get a nice recalibration curve.

In the fine run, the mass tolerance is set to 5 ppm over the whole mass range. This should be applied after recalibration.

Value

A list(TRUE = goodPeakDataframe, FALSE = badPeakDataframe) is returned: A data frame with all peaks which are "good" is in return[["TRUE"]].

Author(s)

Michael Stravs

See Also

analyzeMsMs, filterPeakSatellites

Examples

# from analyzeMsMs:
## Not run: childPeaksFilt <- filterLowaccResults(childPeaksInt, filterMode)

sneumann/RMassBank documentation built on Oct. 20, 2020, 3:19 p.m.