Application of BATMAN and BAYESIL for quantitative 1H-NMR based metabolomics of urine: discriminant analysis of lean, obese,and obese-diabetic rats
Introduction: BATMAN and BAYESIL are software tools, which can provide a solution for automated metabolite quantifications based on the proton nuclear magnetic resonance (1H-NMR) spectral data of bio-fluids. However, their specific application for the quantitative 1H-NMR based metabolomics of u...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English English |
| Published: |
SpringerLink
2017
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| Subjects: | |
| Online Access: | http://irep.iium.edu.my/59134/ http://irep.iium.edu.my/59134/ http://irep.iium.edu.my/59134/ http://irep.iium.edu.my/59134/1/59134_Application%20of%20BATMAN.pdf http://irep.iium.edu.my/59134/7/Application%20of%20BATMAN%20and%20BAYESIL%20for%20quantitative%201H-NMR.pdf |
| Summary: | Introduction: BATMAN and BAYESIL are software tools,
which can provide a solution for automated metabolite quantifications
based on the proton nuclear magnetic resonance
(1H-NMR) spectral data of bio-fluids. However, their specific
application for the quantitative 1H-NMR based metabolomics
of urine has not been investigated.
Objectives: The aim of this study is to evaluate the performance
of BATMAN and BAYESIL in the quantitative
metabolite analysis of urine based on its 1H-NMR spectra.
Methods: BATMAN and BAYESIL were used for automated
metabolite quantification based on the 1H-NMR
spectra of the urine from the lean, obese and obese-diabetic
rat groups. PLS-DA model was used to discriminate
the three different groups based on the results from the
quantifications.
Results: BATMAN was found to be superior to BAYESIL
in identifying and quantifying the metabolites in the urine samples, owing to its flexibility that allows users to define
and adjust the relevant signals of the pure standard metabolites
in the database in order to fit the signals in the samples,
a necessary step since variations and peak shift are natural in
most 1H-NMR spectra. The results of BATMAN also agreed
well with that of the manual deconvolution method, which
indicated the higher accuracy in metabolite quantification,
despite the need of pre-processing and longer processing
time than BAYESIL. However, in the case where the problems
in baseline correction and peak shift of 1H-NMR spectra
are absent, the use of BAYESIL is more advantageous.
Application of quantitative 1H-NMR based metabolomics
of the urine showed that PLS-DA model derived from BATMAN
could satisfactorily discriminate the lean, obese, and
obese-diabetic rat groups.
Conclusion: Both BATMAN and BAYESIL are useful for
the quantitative automation of urine metabolites based on
its 1H-NMR spectra. The results from BATMAN method is
superior to BAYESIL but require expertise in spectroscopy
and longer computer time. Both methods help in simplifying
the interpretation of metabolite status in the VIP analysis. |
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