FSA_uniqueMSPblockTaggerUntargeted {IDSL.FSA}

FSA_uniqueMSPblockTaggerUntargeted

Description

FSA_uniqueMSPblockTaggerUntargeted

Usage

FSA_uniqueMSPblockTaggerUntargeted(path, MSPfile_vector,
minCSAdetectionFrequency = 20, minEntropySimilarity = 0.75, massError = 0.01,
massErrorPrecursor = 0.01, RTtolerance = 0.1, noiseRemovalRatio = 0.01,
allowedNominalMass = FALSE, allowedWeightedSpectralEntropy = TRUE,
plotSpectra = FALSE, number_processing_threads = 1)

Arguments

path

Address of .msp file(s)

MSPfile_vector

A vector of names of .msp files or one .msp file name.

minCSAdetectionFrequency

minimum CSA detection frequency

minEntropySimilarity

minimum EntropySimilarity

massError

Mass accuracy in Da

massErrorPrecursor

Mass accuracy (Da) to find precursor m/z in .msp files

RTtolerance

Retention time tolerance (min)

noiseRemovalRatio

noise removal ratio ([0 - 1])relative to the basepeak to measure entropy similarity score.

allowedNominalMass

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

allowedWeightedSpectralEntropy

c(TRUE, FALSE). Weighted entropy to transform low abundant signals prior to calculating entropy similarity score. Please see the reference for details on wight transformation.

plotSpectra

c(TRUE, FALSE)

number_processing_threads

Number of processing threads for multi-threaded processing

Value

uniqueMSPvariants