Wavelet Based Tools for Feature-Wise Analysis and Quantification of Nuclear Magnetic Resonance (NMR) Spectra


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Documentation for package ‘speaq2’ version 0.1.0

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AddPlottingStuff Add plotting variables
BuildFeatureMatrix Build a Feature matrix from the with speaq 2.0 processed data
BuildRawDataMatrix Build a raw data matrix (spectra) from spectra of unequal length
drawSpecPPM Plot NMR spectra from a spectra data matrix
getWaveletPeaks Convert raw NMR spectra to peak data by using wavelets
hclust.grouping Realignment with hierarchical clustering (used in the PeakAligner function)
PeakAligner Realignment with hierarchical clustering
PeakFilling Peak filling of any missed peaks
regroupR Regroup faulty aligned peaks
relevant.features.p identify features (columns in the datamatrix) which are significantly associated with the outcome vector
SCANT SCAle, Normalize and Transform a data matrix
SilhouetR SilhouetR
Winedata Wine dataset