Tredwell, GD;
Bundy, JG;
De Iorio, M;
Ebbels, TMD;
(2016)
Modelling the acid/base H-1 NMR chemical shift limits of metabolites in human urine.
Metabolomics
, 12
(10)
, Article 152. 10.1007/s11306-016-1101-y.
Preview |
Text
Tredwell-2016-Modelling the acid_base 1H NMR c.pdf - Accepted Version Download (3MB) | Preview |
Abstract
INTRODUCTION: Despite the use of buffering agents the 1H NMR spectra of biofluid samples in metabolic profiling investigations typically suffer from extensive peak frequency shifting between spectra. These chemical shift changes are mainly due to differences in pH and divalent metal ion concentrations between the samples. This frequency shifting results in a correspondence problem: it can be hard to register the same peak as belonging to the same molecule across multiple samples. The problem is especially acute for urine, which can have a wide range of ionic concentrations between different samples. OBJECTIVES: To investigate the acid, base and metal ion dependent 1H NMR chemical shift variations and limits of the main metabolites in a complex biological mixture. METHODS: Urine samples from five different individuals were collected and pooled, and pre-treated with Chelex-100 ion exchange resin. Urine samples were either treated with either HCl or NaOH, or were supplemented with various concentrations of CaCl2, MgCl2, NaCl or KCl, and their 1H NMR spectra were acquired. RESULTS: Nonlinear fitting was used to derive acid dissociation constants and acid and base chemical shift limits for peaks from 33 identified metabolites. Peak pH titration curves for a further 65 unidentified peaks were also obtained for future reference. Furthermore, the peak variations induced by the main metal ions present in urine, Na+, K+, Ca2+ and Mg2+, were also measured. CONCLUSION: These data will be a valuable resource for 1H NMR metabolite profiling experiments and for the development of automated metabolite alignment and identification algorithms for 1H NMR spectra.
| Type: | Article |
|---|---|
| Title: | Modelling the acid/base H-1 NMR chemical shift limits of metabolites in human urine |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1007/s11306-016-1101-y |
| Publisher version: | http://dx.doi.org/10.1007/s11306-016-1101-y |
| Language: | English |
| Additional information: | Copyright © The Author(s) 2016. Open Access: This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. |
| Keywords: | Science & Technology, Life Sciences & Biomedicine, Endocrinology & Metabolism, NMR, pH, Peak shift, Acid/base limits, Nuclear-magnetic-resonance, Nmr-spectroscopy, Quantitative Metabolomics, Extraction Procedures, Inborn-errors, Spectra, Spectrometry, Metabonomics, Titration, Alignment |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Statistical Science |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1532062 |
Archive Staff Only
 |
View Item |
