Aug 2026
Cluster-Based 1H NMR Alignment with Joint Phase-Baseline Optimization: A Physically Constrained Pipeline for Metabolomics and Food Authentication.
Accurate alignment of one-dimensional 1H NMR spectra is a prerequisite for reliable metabolomics, but chemical shift variability, line shape asymmetry, and multiplet overlap continue to compromise conventional warping algorithms. In this study, we propose a fully automated, cluster-based alignment framework that enforc...
Feng-Ji Liu, Cheng-Cheng He, Ze-Sen Tian et al.
· Analytical Chemistry · 0 citations