Bucketing software tools | NMR-based metabolomics data analysis
The use of nuclear magnetic resonance (NMR) data coupled to chemometric methods has become increasingly popular in the last decade. However, a serious drawback of these approaches is the common misalignments of 1 H NMR spectra. To overcome this problem, bucketing or binning techniques have been used. In this work, an algorithm is proposed to perform an optimized bucketing that yields better results than the conventional bucketing implemented in some commercial software.