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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

rDolphin: a GUI R package for proficient automatic profiling of 1D ¹H-NMR spectra of study datasets

Daniel Cañueto¹, Josep Gómez², Reza M Salek³

¹Metabolomics Platform, IISPV, DEEEA, Universitat Rovira i Virgili, Campus Sescelades, Carretera de Valls, s/n, 43007, Tarragona, Spain. danielcanueto88@gmail.com.

Metabolomics : Official Journal of the Metabolomic Society

|March 5, 2019

Abstract

Introduction:

Adoption of automatic profiling tools for ¹H-NMR-based metabolomic studies still lags behind other approaches in the absence of the flexibility and interactivity necessary to adapt to the properties of study data sets of complex matrices.

Objectives:

To provide an open source tool that fully integrates these needs and enables the reproducibility of the profiling process.

Methods:

rDolphin incorporates novel techniques to optimize exploratory analysis, metabolite identification, and validation of profiling output quality.

Results:

The information and quality achieved in two public datasets of complex matrices are maximized.

Conclusion:

rDolphin is an open-source R package ( http://github.com/danielcanueto/rDolphin ) able to provide the best balance between accuracy, reproducibility and ease of use.

Keywords:

Automatic profiling Metabolite identification NMR Open-source software Reproducibility

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