Assists users for the chemometric analysis of nuclear magnetic resonance (NMR), infrared (IR) or Raman spectroscopy data. ChemoSpec is an R package that includes modules to plot and inspect spectra, peak alignment, hierarchical cluster analysis (HCA), principal components analysis (PCA) and model-based clustering. This method was designed with metabolomics data sets in mind.
Allows users to study and modify metabolomics raw data. CorrectOverloadedPeaks is a program that aims to correct overloaded signals, i.e. ion intensities exceeding detector saturation leading to a cut-off peak. Regarding the overloaded signals, they are detected automatically and modified using a Gaussian or Isotopic-Ratio approach. Moreover, this tool can be incorporated in a metabolomics data processing pipeline facilitating large screening assays.
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