SAND: Automated Time-Domain Modeling of NMR Spectra Applied to Metabolite Quantification.

ABSTRACT: Developments in untargeted nuclear magnetic resonance (NMR) metabolomics enable the profiling of thousands of biological samples. The exploitation of this rich source of information requires a detailed quantification of spectral features. However, the development of a consistent and automatic workflow has been challenging because of extensive signal overlap. To address this challenge, we introduce the software Spectral Automated NMR Decomposition (SAND). SAND follows on from the previous success of time-domain modeling and automatically quantifies entire spectra without manual interaction. The SAND approach uses hybrid optimization with Markov chain Monte Carlo methods, employing subsampling in both time and frequency domains. In particular, SAND randomly divides the time-domain data into

SUBMITTER: Wu Y 

PROVIDER: S-EPMC10896553 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature