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

D. Jacob, C. Deborde, M. Lefebvre and 2 more

Metabolomics · 2017

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.

Electronic supplementary material. The online version of this article (doi:10.1007/s11306-017-1178-y) contains supplementary material, which is available to authorized users.

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References 18

1.
Analytical Methods in Untargeted Metabolomics: State of the Art in 2015 · 2015
No notice
2.
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.
Not in our library10.1016/j.chemolab.2010.04.008
3.
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.
Not in our library10.1021/acs.analchem.6b01094
4.
Virtual Research Environments: An Overview and a Research Agenda · 2013
Not checked
5.
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.
Not in our library10.1021/ac048630x
6.
1H NMR Analysis of Cerebrospinal Fluid from Alzheimer’s Disease Patients: An Example of a Possible Misinterpretation Due to Non-Adjustment of pH · 2014
Not checked
7.
De Meyer T, Sinnaeve D, Gasse B, Tsiporkova E, Rietzschel E, De Buyzere M, et al. NMR-based characterization of metabolic alterations in hypertension using an adaptive, intelligent binning algorithm. Analytical Chemistry. 2008;80(10):3783-3790.
Not in our library10.1021/ac7025964
8.
Eddelbuettel D, Francois R. Rcpp: Seamless R and C++ integration. Journal of Statistical Software. 2011;40(8):1-18.
Not in our library10.18637/jss.v040.i08
9.
Workflow4Metabolomics: a collaborative research infrastructure for computational metabolomics · 2014
No notice
10.
Larive C, Barding G, Dinges M. NMR spectroscopy for metabolomics and metabolic profiling. Analytical Chemistry. 2015;205(87):133-146.
Not in our library10.1021/ac504075g
11.
Moing A, Maucourt M, Renaud C, Gaudillere M, Brouquisse R, Lebouteiller B, Gousset-Dupont A, Vidal J, Granot D, Denoyes-Rothan B, Lerceteau-Kohler E, Rolin D. Quantitative metabolic profiling by 1-dimensional H-1-NMR analyses: Application to plant genetics and functional genomics. Functional Plant Biology. 2004;31:889-902.
Not in our library10.1071/fp04066
12.
R Core Team. (2014). R: A language and environment for statistical computing. Vienna, Austria: R Foundation for Statistical Computing. http://www.R-project.org/.
Not in our library
13.
Accurate, Fully-Automated NMR Spectral Profiling for Metabolomics · 2015
Corrected
14.
Rocca-Serra P, Salek RM, Arita M, Correa E, Dayalan S, Gonzalez-Beltran A, et al. Data standards can boost metabolomics research, and if there is a will, there is a way. Metabolomics. 2016;12:14.
Not in our library10.1007/s11306-015-0879-3
15.
Tredwell GD, Bundy JG, De Iorio M, Ebbels TMD. Modelling the acid/base 1H NMR chemical shift limits of metabolites in human urine. Metabolomics. 2016;12:152.
Not in our library10.1007/s11306-016-1101-y
16.
Getting Your Peaks in Line: A Review of Alignment Methods for NMR Spectral Data · 2013
Not checked
17.
MetaboAnalyst 3.0—making metabolomics more meaningful · 2015
No notice
18.
Zheng C, Zhang S, Ragg S, Raftery D, Vitek O. Identification and quantification of metabolites in 1H NMR spectra by Bayesian model selection. Bioinformatics. 2011;27(12):16371644.
Not in our library10.1093/bioinformatics/btr118

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