Optimized bucketing for NMR spectra: Three case studies

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 1H 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. The improvement proposed here for optimized bucketing deals with the bucket boundaries, which are defined by local minima from average NMR spectrum over all samples. Applicability of the new algorithm, named OBA (optimized bucketing algorithm), is demonstrated for real data sets in comparison to other alignment approaches and conventional bucketing.

► An algorithm is proposed to perform to correct common misalignments in NMR data.
► Optimized bucketing defines bucket boundaries at local minima from average spectrum.
► Three cases studies are explored in order to show the improvements.
► The algorithm is available for free download.