NMRProcFlow: a graphical and interactive tool dedicated to 1D spectra processing for NMR-based metabolomics

doi:10.1007/s11306-017-1178-y

. 2017;13(4):36.

doi: 10.1007/s11306-017-1178-y. Epub 2017 Feb 17.

NMRProcFlow: a graphical and interactive tool dedicated to 1D spectra processing for NMR-based metabolomics

D Jacob¹, C Deborde¹, M Lefebvre¹, M Maucourt¹, A Moing¹

Affiliations

Affiliation

¹ UMR1332 Fruit Biology and Pathology, INRA, Univ. Bordeaux, Plateforme Métabolome Bordeaux-MetaboHUB, 71 avenue Edouard Bourlaux, 33140 Villenave d'Ornon, France.

PMID: 28261014
PMCID: PMC5313591
DOI: 10.1007/s11306-017-1178-y

Free PMC article

NMRProcFlow: a graphical and interactive tool dedicated to 1D spectra processing for NMR-based metabolomics

D Jacob et al. Metabolomics. 2017.

Free PMC article

. 2017;13(4):36.

doi: 10.1007/s11306-017-1178-y. Epub 2017 Feb 17.

Authors

D Jacob¹, C Deborde¹, M Lefebvre¹, M Maucourt¹, A Moing¹

Affiliation

¹ UMR1332 Fruit Biology and Pathology, INRA, Univ. Bordeaux, Plateforme Métabolome Bordeaux-MetaboHUB, 71 avenue Edouard Bourlaux, 33140 Villenave d'Ornon, France.

PMID: 28261014
PMCID: PMC5313591
DOI: 10.1007/s11306-017-1178-y

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Abstract

Introduction: Concerning NMR-based metabolomics, 1D spectra processing often requires an expert eye for disentangling the intertwined peaks.

Objectives: The objective of NMRProcFlow is to assist the expert in this task in the best way without requirement of programming skills.

Methods: NMRProcFlow was developed to be a graphical and interactive 1D NMR (¹H & ¹³C) spectra processing tool.

Results: NMRProcFlow (http://nmrprocflow.org), dedicated to metabolic fingerprinting and targeted metabolomics, covers all spectra processing steps including baseline correction, chemical shift calibration and alignment.

Conclusion: Biologists and NMR spectroscopists can easily interact and develop synergies by visualizing the NMR spectra along with their corresponding experimental-factor levels, thus setting a bridge between experimental design and subsequent statistical analyses.

Keywords: Graphical unit interface; NMR viewer; NMR-based metabolomics; Spectra processing.

Conflict of interest statement

Daniel Jacob, Catherine Deborde, Marie Lefebvre, Mickaël Maucourt and Annick Moing declare that they have no conflict of interest.

Figures

**Fig. 1**
Workflow of NMRProcFlow open source software for 1D NMR spectra processing within an interactive interface based on spectra visualization

**Fig. 2**
Schema of the NMRProcFlow implementation into two applications

See this image and copyright information in PMC

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References

1. Alonso A, Marsa S, Julià A. Analytical methods in untargeted metabolomics: State of the Art in 2015. Frontiers in Bioengineering and Biotechnology. 2015;3:23. doi: 10.3389/fbioe.2015.00023. - DOI - PMC - PubMed
1. Bloemberg TG, Gerretzen J, Wouters HJP, Gloerich J, van Dael M, Wessels HJCT, et al. Improved parametric time warping for proteomics. Chemometrics and Intelligent Laboratory Systems. 2010;104(1):65–74. doi: 10.1016/j.chemolab.2010.04.008. - DOI
1. Bornet A, Maucourt M, Deborde C, Jacob D, Milani J, Vuichoud B, et al. Highly repeatable dissolution dynamic nuclear polarization for heteronuclear NMR metabolomics. Analytical Chemistry. 2016;88(12):6179–6183. doi: 10.1021/acs.analchem.6b01094. - DOI - PubMed
1. Candela L, Castelli D, Pagano P. Virtual research environments: An overview and a research agenda. Data Science Journal. 2013;12:GRDI75–GRDI81. doi: 10.2481/dsj.GRDI-013. - DOI
1. Cloarec O, Dumas M, Craig A, Barton R, Trygg J, Hudson J, et al. Statistical total correlation spectroscopy: An exploratory approach for latent biomarker identification from metabolic 1H NMR data sets. Analytical Chemistry. 2005;77(5):1282–1289. doi: 10.1021/ac048630x. - DOI - PubMed

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[1] Alonso A, Marsa S, Julià A. Analytical methods in untargeted metabolomics: State of the Art in 2015. Frontiers in Bioengineering and Biotechnology. 2015;3:23. doi: 10.3389/fbioe.2015.00023. - DOI - PMC - PubMed

[2] Alonso A, Marsa S, Julià A. Analytical methods in untargeted metabolomics: State of the Art in 2015. Frontiers in Bioengineering and Biotechnology. 2015;3:23. doi: 10.3389/fbioe.2015.00023. - DOI - PMC - PubMed

[3] Bloemberg TG, Gerretzen J, Wouters HJP, Gloerich J, van Dael M, Wessels HJCT, et al. Improved parametric time warping for proteomics. Chemometrics and Intelligent Laboratory Systems. 2010;104(1):65–74. doi: 10.1016/j.chemolab.2010.04.008. - DOI

[4] Bloemberg TG, Gerretzen J, Wouters HJP, Gloerich J, van Dael M, Wessels HJCT, et al. Improved parametric time warping for proteomics. Chemometrics and Intelligent Laboratory Systems. 2010;104(1):65–74. doi: 10.1016/j.chemolab.2010.04.008. - DOI

[5] Bornet A, Maucourt M, Deborde C, Jacob D, Milani J, Vuichoud B, et al. Highly repeatable dissolution dynamic nuclear polarization for heteronuclear NMR metabolomics. Analytical Chemistry. 2016;88(12):6179–6183. doi: 10.1021/acs.analchem.6b01094. - DOI - PubMed

[6] Bornet A, Maucourt M, Deborde C, Jacob D, Milani J, Vuichoud B, et al. Highly repeatable dissolution dynamic nuclear polarization for heteronuclear NMR metabolomics. Analytical Chemistry. 2016;88(12):6179–6183. doi: 10.1021/acs.analchem.6b01094. - DOI - PubMed

[7] Candela L, Castelli D, Pagano P. Virtual research environments: An overview and a research agenda. Data Science Journal. 2013;12:GRDI75–GRDI81. doi: 10.2481/dsj.GRDI-013. - DOI

[8] Candela L, Castelli D, Pagano P. Virtual research environments: An overview and a research agenda. Data Science Journal. 2013;12:GRDI75–GRDI81. doi: 10.2481/dsj.GRDI-013. - DOI

[9] Cloarec O, Dumas M, Craig A, Barton R, Trygg J, Hudson J, et al. Statistical total correlation spectroscopy: An exploratory approach for latent biomarker identification from metabolic 1H NMR data sets. Analytical Chemistry. 2005;77(5):1282–1289. doi: 10.1021/ac048630x. - DOI - PubMed

[10] Cloarec O, Dumas M, Craig A, Barton R, Trygg J, Hudson J, et al. Statistical total correlation spectroscopy: An exploratory approach for latent biomarker identification from metabolic 1H NMR data sets. Analytical Chemistry. 2005;77(5):1282–1289. doi: 10.1021/ac048630x. - DOI - PubMed

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NMRProcFlow: a graphical and interactive tool dedicated to 1D spectra processing for NMR-based metabolomics

Affiliation

NMRProcFlow: a graphical and interactive tool dedicated to 1D spectra processing for NMR-based metabolomics

Authors

Affiliation

Abstract

Conflict of interest statement

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Cited by 15 articles

References

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