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

D Jacob; C Deborde; M Lefebvre; M Maucourt; A Moing

doi:10.1007/s11306-017-1178-y

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

Metabolomics. 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.

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.