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: | , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English English |
| Published: |
SpringerLink
2017
|
| 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 |
| id |
iium-59134 |
|---|---|
| recordtype |
eprints |
| spelling |
iium-591342018-04-03T05:53:05Z http://irep.iium.edu.my/59134/ Application of BATMAN and BAYESIL for quantitative 1H-NMR based metabolomics of urine: discriminant analysis of lean, obese,and obese-diabetic rats H., Maulidiani ., Rudiyanto Mediani, Ahmed Khatib, Alfi Ismail, Amin Hamid, Muhajir Lajis, Nordin Shaari, Khozirah Abas, Faridah RS403 Materia Medica-Pharmaceutical Chemistry 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. SpringerLink 2017-11-01 Article PeerReviewed application/pdf en http://irep.iium.edu.my/59134/1/59134_Application%20of%20BATMAN.pdf application/pdf en http://irep.iium.edu.my/59134/7/Application%20of%20BATMAN%20and%20BAYESIL%20for%20quantitative%201H-NMR.pdf H., Maulidiani and ., Rudiyanto and Mediani, Ahmed and Khatib, Alfi and Ismail, Amin and Hamid, Muhajir and Lajis, Nordin and Shaari, Khozirah and Abas, Faridah (2017) Application of BATMAN and BAYESIL for quantitative 1H-NMR based metabolomics of urine: discriminant analysis of lean, obese,and obese-diabetic rats. Metabolemics, 13 (11). pp. 1-14. ISSN 1573-3882 E-ISSN 1573-3890 https://link.springer.com/article/10.1007/s11306-017-1273-0 10.1007/s11306-017-1273-0 |
| repository_type |
Digital Repository |
| institution_category |
Local University |
| institution |
International Islamic University Malaysia |
| building |
IIUM Repository |
| collection |
Online Access |
| language |
English English |
| topic |
RS403 Materia Medica-Pharmaceutical Chemistry |
| spellingShingle |
RS403 Materia Medica-Pharmaceutical Chemistry H., Maulidiani ., Rudiyanto Mediani, Ahmed Khatib, Alfi Ismail, Amin Hamid, Muhajir Lajis, Nordin Shaari, Khozirah Abas, Faridah Application of BATMAN and BAYESIL for quantitative 1H-NMR based metabolomics of urine: discriminant analysis of lean, obese,and obese-diabetic rats |
| description |
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. |
| format |
Article |
| author |
H., Maulidiani ., Rudiyanto Mediani, Ahmed Khatib, Alfi Ismail, Amin Hamid, Muhajir Lajis, Nordin Shaari, Khozirah Abas, Faridah |
| author_facet |
H., Maulidiani ., Rudiyanto Mediani, Ahmed Khatib, Alfi Ismail, Amin Hamid, Muhajir Lajis, Nordin Shaari, Khozirah Abas, Faridah |
| author_sort |
H., Maulidiani |
| title |
Application of BATMAN and BAYESIL for quantitative 1H-NMR
based metabolomics of urine: discriminant analysis of lean, obese,and obese-diabetic rats |
| title_short |
Application of BATMAN and BAYESIL for quantitative 1H-NMR
based metabolomics of urine: discriminant analysis of lean, obese,and obese-diabetic rats |
| title_full |
Application of BATMAN and BAYESIL for quantitative 1H-NMR
based metabolomics of urine: discriminant analysis of lean, obese,and obese-diabetic rats |
| title_fullStr |
Application of BATMAN and BAYESIL for quantitative 1H-NMR
based metabolomics of urine: discriminant analysis of lean, obese,and obese-diabetic rats |
| title_full_unstemmed |
Application of BATMAN and BAYESIL for quantitative 1H-NMR
based metabolomics of urine: discriminant analysis of lean, obese,and obese-diabetic rats |
| title_sort |
application of batman and bayesil for quantitative 1h-nmr
based metabolomics of urine: discriminant analysis of lean, obese,and obese-diabetic rats |
| publisher |
SpringerLink |
| publishDate |
2017 |
| url |
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 |
| first_indexed |
2023-09-18T21:23:43Z |
| last_indexed |
2023-09-18T21:23:43Z |
| _version_ |
1777412052157988864 |