Related Experiment Video
Updated: Apr 19, 2026

Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics
Published on: July 31, 2021
Identification of metabolites from 2D (1)H-(13)C HSQC NMR using peak correlation plots
Tommy Öman1, May-Britt Tessem2,3, Tone F Bathen4,5
1Department of Chemistry, Umeå University, Umeå, Sweden. tommy.oman@ltu.se.
Background:
Identification of individual components in complex mixtures is an important and sometimes daunting task in several research areas like metabolomics and natural product studies. NMR spectroscopy is an excellent technique for analysis of mixtures of organic compounds and gives a detailed chemical fingerprint of most individual components above the detection limit. For the identification of individual metabolites in metabolomics, correlation or covariance between peaks in (1)H NMR spectra has previously been successfully employed. Similar correlation of 2D (1)H-(13)C Heteronuclear Single Quantum Correlation spectra was recently applied to investigate the structure of heparine. In this paper, we demonstrate how a similar approach can be used to identify metabolites in human biofluids (post-prostatic palpation urine).
Results:
From 50 (1)H-(13)C Heteronuclear Single Quantum Correlation spectra, 23 correlation plots resembling pure metabolites were constructed. The identities of these metabolites were confirmed by comparing the correlation plots with reported NMR data, mostly from the Human Metabolome Database.
Conclusions:
Correlation plots prepared by statistically correlating (1)H-(13)C Heteronuclear Single Quantum Correlation spectra from human biofluids provide unambiguous identification of metabolites. The correlation plots highlight cross-peaks belonging to each individual compound, not limited by long-range magnetization transfer as conventional NMR experiments.
More Related Videos
Related Concept Videos
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)
2D NMR: Overview of Heteronuclear Correlation Techniques
2D NMR: Homonuclear Correlation Spectroscopy (COSY)
2D NMR: Overview of Homonuclear Correlation Techniques
COSY90 is the standard two-dimensional (2D) COSY experiment that...
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
¹H NMR Signal Integration: Overview

