hClustAlign: CluPA function for two spectra.

In speaq: Tools for Nuclear Magnetic Resonance (NMR) Spectra Alignment, Peak Based Processing, Quantitative Analysis and Visualizations

CluPA function for two spectra.

Description

This function implements the idea of the CluPA algorithm to align the target spectrum against the reference spectrum.

Usage

hClustAlign(
  refSpec,
  tarSpec,
  peakList,
  peakLabel,
  startP,
  endP,
  distanceMethod = "average",
  maxShift = 0,
  acceptLostPeak = FALSE
)

Arguments

refSpec	The reference spectrum.
tarSpec	The target spectrum.
peakList	List of peaks of the both reference and target spectra
peakLabel	The list of the labels of the peaks
startP	The starting point of the segment.
endP	The ending point of the segment.
distanceMethod	The distance method for the hierarchical clustering algorithm.
maxShift	The maximum number of points for a shift step.
acceptLostPeak	This is an option for users, TRUE is the default value. If the users believe that all the peaks in the peak list are true positive, change it to FALSE.

Value

list of 2: tarSpec (The target spectrum after alignment) and peakList (The peak list after alignment)

Author(s)

Trung Nghia Vu

References

Vu TN, Valkenborg D, Smets K, Verwaest KA, Dommisse R, Lemi\'ere F, Verschoren A, Goethals B, Laukens K. (2011) An integrated workflow for robust alignment and simplified quantitative analysis of NMR spectrometry data. BMC Bioinformatics. 2011 Oct 20;12:405.

See Also

dohCluster

Examples

res=makeSimulatedData();
X=res$data;
groupLabel=res$label;
peakList <- detectSpecPeaks(X,
                            nDivRange = c(128),
                            scales = seq(1, 16, 2),
                            baselineThresh = 50000,
                            SNR.Th = -1,
                            verbose=FALSE
);
resFindRef<- findRef(peakList);
refInd <- resFindRef$refInd;
tarInd=1;
refSpec=X[refInd,];
tarSpec=X[tarInd,];
mergedPeakList=c(peakList[[refInd]],peakList[[tarInd]]);
mergedPeakLabel=double(length(mergedPeakList));
for (i in seq_along(peakList[[refInd]]) ) mergedPeakLabel[i]=1;
startP=1;
endP=length(tarSpec);
res=hClustAlign(refSpec,tarSpec,mergedPeakList,mergedPeakLabel,startP,endP,
                maxShift=50,acceptLostPeak=TRUE)
                       

speaq documentation built on May 23, 2022, 5:06 p.m.