Fixed-Width Binning, Variable-Width Binning or No Binning: A Study of Different Binning Methods in NMR-based Metabolomics Analysis
Introduction
In the multivariate analysis of NMR-based metabolomics data, small variations in the resonance position of the individual peaks caused by experimental and instrument induced variations can adversely impact the PCA results. Techniques to address the NMR peak misalignment issue include the commonly used binning or bucketing, and the more advanced algorithms that aim at shifting the individual peaks to reach a better alignment across the spectra.
In the multivariate analysis of NMR-based metabolomics data, small variations in the resonance position of the individual peaks caused by experimental and instrument induced variations can adversely impact the PCA results. Techniques to address the NMR peak misalignment issue include the commonly used binning or bucketing, and the more advanced algorithms that aim at shifting the individual peaks to reach a better alignment across the spectra.
