Tools for feature based analysis of Nuclear Magnetic Resonance (NMR) spectra. Wavelets are used to quantify the peaks which are grouped into features with hierarchical clustering. The results can easily be incorporated in large-scale studies that include LC-MS analysis (as this is also peak/feature based).
|Author||Charlie Beirnaert, Kris Laukens|
|Date of publication||2016-11-15 08:45:34|
|Maintainer||Charlie Beirnaert <email@example.com>|
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...
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: 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...
SCANT: SCAle, Normalize and Transform a data matrix
Winedata: Wine dataset