CSA_alignedPeaksTanimotoCoefficientCalculator {IDSL.CSA}

CSA Aligned Peaks Tanimoto Coefficient Calculator

Description

This function groups co-detected peaks on the aligned table.

Usage

CSA_alignedPeaksTanimotoCoefficientCalculator(address_input_msp, peakXcol,
minPercenetageDetection = 5, minNumberFragments = 2, minTanimotoCoefficient = 0.1,
RTtolerance = 0.05, number_processing_threads = 1)

Arguments

address_input_msp

address of the .msp files generated via IDSL.IPA CSA aggregation

peakXcol

aligned indexed peak table

minPercenetageDetection

minimum CSA frequency detection

minNumberFragments

minimum frequency

minTanimotoCoefficient

minimum Tanimoto coefficient

RTtolerance

retention time tolerance to detect common peaks

number_processing_threads

Number of processing threads for multi-threaded processing

Value

A 2-column dataframe of 'Co-detectedIDs' and 'TanimotoCoefficients'