| recursiveMZpeaklistCorrector {IDSL.IPA} | R Documentation |
recursive mass correction
Description
This function performs recursive mass correction.
Usage
recursiveMZpeaklistCorrector(peaklist, spectraScan, scanTolerance,
aggregatedSpectraList, retentionTime, massAccuracy, smoothingWindow,
peakResolvingPower, minNIonPair, minPeakHeight, minRatioIonPair, maxRPW,
minSNRbaseline, maxR13CcumulatedIntensity, maxPercentageMissingScans, nSpline,
exportEICparameters = NULL, number_processing_threads = 1)
Arguments
peaklist |
an IPA peaklist from 'primaryXICdeconvoluter' function. |
spectraScan |
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. |
scanTolerance |
a scan tolerance to extend the chromatogram for better calculations. |
aggregatedSpectraList |
aggregated spectraList and spectra matrix from the 'IPA_spectraListAggregator' module |
retentionTime |
a vector of retention times for corresponding scan numbers. |
massAccuracy |
an m/z value to perform chromatography analysis. |
smoothingWindow |
a number of scans for peak smoothing. |
peakResolvingPower |
a value to represent peak resolving power. |
minNIonPair |
minimum number of nIsoPair for an individual peak. |
minPeakHeight |
minimum peak height for an individual peak. |
minRatioIonPair |
minimum ratio of nIsoPair per number of available scans within an individual peak. |
maxRPW |
maximum allowed value of ratio of peak width at half-height to baseline (RPW) for an individual peak. |
minSNRbaseline |
minimum S/N baseline for an individual peak. |
maxR13CcumulatedIntensity |
maximum allowed value of average R13C for an individual peak. |
maxPercentageMissingScans |
maximum allowed value of percentage missing scans on the raw chromatogram for an individual peak. |
nSpline |
number of points for further smoothing using a cubic spline smoothing method to calculate ancillary chromatographic parameters. |
exportEICparameters |
When ‘NULL', EICs are not plotted. 'exportEICparameters' should contain three variables of 1) an address to save IPA EICs figures, 2) ’HRMS' file name, and 3) a valid string of characters. |
number_processing_threads |
number of processing threads |
Value
a dataframe consisting of 24 columns representing chromatography and mass spectrometry parameters. Each row represents an individual separated chromatographic peak.