IDSL.FSA (version 1.2)

FSA_uniqueMSPblockTagger: FSA Unique MSP Block Tagger

Description

This function removes similar MSP blocks. This function aggregates MSP blocks based on the `Name` values.

Usage

FSA_uniqueMSPblockTagger(path, MSPfile = "", aggregateBy = "Name",
massError = 0.01, RTtolerance = NA, minEntropySimilarity = 0.75,
noiseRemovalRatio = 0.01, allowedNominalMass = FALSE,
allowedWeightedSpectralEntropy = TRUE, plotSpectra = FALSE,
number_processing_threads = 1)

Value

a list of similar MSP blocks is returned at the end and a subsetted .msp and FSDB files are saved in the `path` directory.

Arguments

path

Address of .msp file or an FSDB

MSPfile

name of .msp file

aggregateBy

a variable to aggregate the MSP blocks based on

massError

Mass accuracy in Da

RTtolerance

Retention time tolerance (min) to match msp blocks. Select NA to ignore retention time match.

minEntropySimilarity

Minimum entropy similarity score

noiseRemovalRatio

noise removal ratio relative to the basepeak to measure entropy similarity score (in percent)

allowedNominalMass

c(TRUE, FALSE). Select `TRUE` only for nominal mass analysis.

allowedWeightedSpectralEntropy

c(TRUE, FALSE). Weighted entropy to measure entropy similarity score.

plotSpectra

c(TRUE, FALSE)

number_processing_threads

Number of processing threads for multi-threaded processing