Identification of metabolites from complex mixtures by 3D correlation of ¹H NMR, MS and LC data using the SCORE-metabolite-ID approach.

ABSTRACT: Not only in metabolomics studies, but also in natural product chemistry, reliable identification of metabolites usually requires laborious steps of isolation and purification and remains a bottleneck in many studies. Direct metabolite identification from a complex mixture without individual isolation is therefore a preferred approach, but due to the large number of metabolites present in natural products, this approach is often hampered by signal overlap in the respective ¹H NMR spectra. This paper presents a method for the three-dimensional mathematical correlation of NMR with MS data over the third dimension of the time course of a chromatographic fractionation. The MATLAB application SCORE-metabolite-ID (Semi-automatic COrrelation analysis for REliable metabolite IDentificati

SUBMITTER: Watermann S 

PROVIDER: S-EPMC10516956 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature