Evaluation of BAYESIL for automated annotation of 1H NMR data using limited sample volumes: application to African elephant serum

Christiaan De Wet van Zyl; Mari van Reenen; Gernot Osthoff; Ilse du Preez

doi:10.1007/s11306-023-02001-1

Evaluation of BAYESIL for automated annotation of ¹H NMR data using limited sample volumes: application to African elephant serum

Metabolomics. 2023 Mar 30;19(4):31. doi: 10.1007/s11306-023-02001-1.

Authors

Christiaan De Wet van Zyl¹, Mari van Reenen¹, Gernot Osthoff², Ilse du Preez³

Affiliations

¹ Centre for Human Metabolomics, North-West University, Potchefstroom, South Africa.
² Department of Microbiology and Biochemistry, University of the Free State, Bloemfontein, South Africa.
³ Centre for Human Metabolomics, North-West University, Potchefstroom, South Africa. ilse.dupreez@nwu.ac.za.

Abstract

Introduction: Technological advancements enabled the analyses of limited sample volumes on ¹H NMR. Manual spectral profiling of the data is, however, complex, and timely.

Objective: To evaluate the performance of BAYESIL for automated identification and quantification of ¹H NMR spectra of limited volume samples.

Method: Aliquots of a pooled African elephant serum sample were analyzed using standard and reduced volumes. Performance was evaluated on confidence scores, non-detects and laboratory CV.

Results: Of the 47 compounds detected, 28 had favorable performances. The approach could differentiate samples based on biological variation.

Conclusions: BAYESIL is valuable for limited sample ¹H NMR data analyses.

Keywords: 1H NMR; BAYESIL; Elephant; Limited sample volume; Serum.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Animals
Elephants*
Magnetic Resonance Imaging
Magnetic Resonance Spectroscopy
Metabolomics
Proton Magnetic Resonance Spectroscopy