posted on 2022-11-22, 15:33authored byAritro Sinha Roy, Madhur Srivastava
Analysis of small molecules is essential
to metabolomics, natural
products, drug discovery, food technology, and many other areas of
interest. Current barriers preclude from identifying the constituent
molecules in a mixture as overlapping clusters of NMR lines pose a
major challenge in resolving signature frequencies for individual
molecules. While homonuclear decoupling techniques produce much simplified pure shift spectra, they often affect sensitivity. Conversion
of typical NMR spectra to pure shift spectra by signal processing
without a priori knowledge about the coupling patterns
is essential for accurate analysis. We developed a super-resolved
wavelet packet transform based 1H NMR spectroscopy that
can be used in high-throughput studies to reliably decouple individual
constituents of small molecule mixtures. We demonstrate the efficacy
of the method on the model mixtures of saccharides and amino acids
in the presence of significant noise.