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

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.