IPA_IonPairing {IDSL.IPA}

IPA Ion Pairing

Description

This function pairs two ions with a fixed distance in high-resolution mass spectral datasets

Usage

IPA_IonPairing(spectraList, minSpectraNoiseLevel, massAccuracyIonPair = 0.015,
ionMassDifference = 1.003354835336, number_processing_threads = 1)

Arguments

spectraList

list of mass spectra in each chromatogram scan

minSpectraNoiseLevel

intensity threshold at each chromatogram scan

massAccuracyIonPair

mass error to detect pair ions

ionMassDifference

mass difference to pair ions. (Default = DeltaC = 13C - 12C = 1.003354835336), or DeltaS = 34S - 32S = 1.9957958356, or any numerical value.

number_processing_threads

number of processing threads

Value

A matrix consists of 5 columns. The column contents are the m/z of 12C isotopologues, intensity of 12C isotopologues, scan number (t), m/z of 13C isotopologues, and intensity of 13C isotopologues, respectively.