Description Usage Arguments Value Author(s) References See Also Examples
Identification of peaks in metabolomic data based on the calculation of smoothed derivates using Savitzky-Golay filter. The peak is identified if derivative crosses zero, i.e. sign(X'(i))>sing(X'(i+1)).
1 | peakPeaks(SpSmooth, dpDerivs, Sp)
|
SpSmooth |
smoothed spectrum |
dpDerivs |
smoothed derivative of the spectrum |
Sp |
Spectrum of intrest |
identified peaks
Lyamine Hedjazi
Veselkov,K. et al (2009) Recursive Segment-Wise Peak Alignment of Biological 1H NMR Spectra for Improved Metabolic Biomarker Recovery, Anal. Chem., 81(1), 56-66.
1 2 3 4 5 6 7 8 9 10 11 | ## Data
Sp=matrix(rnorm(10*13454,mean=0,sd=1), nrow=10,ncol=13454)
## Peak picking
Spectrum<-Sp[1,]
iOrder <- 3
iFrameLen<- 11
SpDerivs=sgolayDeriv(Spectrum,iOrder,iFrameLen,2)
SpSmooth = sgolayDeriv(Spectrum,iOrder,iFrameLen,1)
peaks=peakPeaks(SpSmooth,SpDerivs,Spectrum)
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