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

Identifier:  imarina:3672332

Handle: https://hdl.handle.net/20.500.11797/imarina3672332

Authors:  Cañueto, D; Gómez, J; Salek, RM; Correig, X; Cañellas, N

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.