Modelling the acid/base ¹H NMR chemical shift limits of metabolites in human urine.

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

SUBMITTER: Tredwell GD 

PROVIDER: S-EPMC5025509 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature