IPA_IonPairing: IPA Ion Pairing

In IDSL.IPA: Intrinsic Peak Analysis (IPA) for HRMS Data

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.

IDSL.IPA documentation built on June 7, 2023, 6:01 p.m.