Fixed-Width Binning, Variable-Width Binning or No Binning: A Study of Different Binning Methods in NMR-based Metabolomics Analysis
Poster Nov 01, 2006
Gregory Banik, Chen Peng, Omoshile Clement, Ty Abshear, Scott Ramos, Brian Rohrback, Ian Lewis and John Markley
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.
We developed an automated sample preparation protocol based on a robotic platform PAL RTC (CTC Analytics AG, Zwingen Switzerland), which represent a modified Bligh and Dyer method producing samples for both hydrophilic metabolomics using GC-MS and lipidomics using SFC-MS simultaneously.READ MORE