Extended automated quantification algorithm (AQuA) for targeted ¹H NMR metabolomics of highly complex samples: application to plant root exudates.

ABSTRACT:

Introduction

The Automated Quantification Algorithm (AQuA) is a rapid and efficient method for targeted NMR-based metabolomics, currently optimised for blood plasma. AQuA quantifies metabolites from 1D-¹H NMR spectra based on the height of only one signal per metabolite, which minimises the computational time and workload of the method without compromising the quantification accuracy.

Objectives

To develop a fast and computationally efficient extension of AQuA for quantification of selected metabolites in highly complex samples, with minimal prior sample preparation. In particular, the method should be capable of handling interferences caused by broad background signals.

Methods

An automatic baseline correction function was combined with AQuA into an automa

SUBMITTER: Alexandersson E 

PROVIDER: S-EPMC10748781 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature