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

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.