Automated identification and quantification of metabolites in human fecal extracts by nuclear magnetic resonance spectroscopy

Author:

Lee Brian L.1,Rout Manoj1,Mandal Rupasri1,Wishart David S.1234ORCID

Affiliation:

1. Department of Biological Sciences University of Alberta Edmonton Alberta Canada

2. Department of Computing Science University of Alberta Edmonton Alberta Canada

3. Department of Laboratory Medicine and Pathology University of Alberta Edmonton Alberta Canada

4. Faculty of Pharmacy and Pharmaceutical Sciences University of Alberta Edmonton Alberta Canada

Abstract

AbstractWe report the development of a software program, called MagMet‐F, that automates the processing and quantification of 1D 1H NMR of human fecal extracts. To optimize the program, we identified 82 potential fecal metabolites using 1D 1H NMR of six human fecal extracts using manual profiling and a literature review of known fecal metabolites. We acquired pure versions of those metabolites and then acquired their 1D 1H NMR spectra at 700 MHz to generate a fecal metabolite spectral library for MagMet‐F. The fitting of these metabolites by MagMet‐F was iteratively optimized to replicate manual profiling. We validated MagMet‐F's automated profiling using a test set of six fecal extracts. It correctly identified 80% of the compounds and quantified those within <20% of the values determined by manual profiling using Chenomx. We also compared MagMet‐F's profiling performance to two other open‐access NMR profiling tools, Bayesil and Batman. MagMet‐F outperformed both. Bayesil repeatedly overestimated metabolite concentrations by 10% to 40% while Batman was unable to properly quantify any compounds and took 10–20× longer. We have implemented MagMet‐F as a freely accessible web server to enable automated, fast and convenient 1D 1H NMR spectral profiling of fecal samples. MagMet‐F is available at https://www.magmet.ca.

Funder

Genome Alberta

Canadian Institutes of Health Research

Canada Foundation for Innovation

National Institutes of Health

Publisher

Wiley

Subject

General Materials Science,General Chemistry

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