Problems, principles and progress in computational annotation of NMR metabolomics data.

ABSTRACT:

Background

Compound identification remains a critical bottleneck in the process of exploiting Nuclear Magnetic Resonance (NMR) metabolomics data, especially for ¹H 1-dimensional (¹H 1D) data. As databases of reference compound spectra have grown, workflows have evolved to rely heavily on their search functions to facilitate this process by generating lists of potential metabolites found in complex mixture data, facilitating annotation and identification. However, approaches for validating and communicating annotations are most often guided by expert knowledge, and therefore are highly variable despite repeated efforts to align practices and define community standards.

Aim of review

This review is aimed at broadening the application of automated annotati

SUBMITTER: Judge MT 

PROVIDER: S-EPMC9722819 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature