Combination of peak-picking and binning for NMR-based untargeted metabonomics study

In NMR-based untargeted metabolomic studies, 1H NMR spectra are usually divided into equal bins/buck-ets to diminish the effects of peak shift caused by sample status or instrument instability, and to reduce the number of variables used as input for the multivariate statistical analysis. It was noticed that the peaks near bin boundaries may cause significant changes in integral values of adjacent bins, and the weaker peak may be obscured if it is allocated in the same bin with intense peaks. Several efforts have been taken to improve the performance of binning. Here we propose an alternative method, named P -Bin, based on the combination of the classic peak-picking and binning procedures. The location of each peak defined by peak-picking is used as the center of the individual bin. P-Bin is expected to keep all spec-tral information associated with the peaks and significantly reduce the data size as the spectral regions without peaks are not considered. In addition, both peak-picking and binning are routine procedures, making P-Bin easy to be implemented. To verify the performance, two sets of experimental data from human plasma and Ganoderma lucidum (G. lucidum) extracts were processed using the conventional bin-ning method and the proposed method, before the principal component analysis (PCA) and the orthog-onal projection to latent structures discriminant analysis (OPLS-DA). The results indicate that the proposed method has improved both the clustering performance of PCA score plots and the interpretabil-ity of OPLS-DA loading plots, and P-Bin could be an improved version of data preparation for metabo-nomic study.(c) 2023 Elsevier Inc. All rights reserved.