Author, as appears in the article.: Cañueto D, Gómez J, Salek RM, Correig X, Cañellas N.

Department: Enginyeria Electrònica, Elèctrica i Automàtica

URV's Author/s: Cañellas Alberich, Nicolau / Correig Blanchar, Francesc Xavier

Keywords: Reproducibility R software package Profiling Open-source software Nmr Metabolite identification Metabolite Automatic profiling open-source software nmr metabolite identification automatic profiling

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.

Thematic Areas: Química Odontología Engenharias iv Endocrinology, diabetes and metabolism Endocrinology & metabolism Educação física Clinical biochemistry Ciências biológicas ii Ciências agrárias i Biotecnología Biochemistry

licence for use: https://creativecommons.org/licenses/by/3.0/es/

ISSN: 15733882

Author's mail: xavier.correig@urv.cat nicolau.canyellas@urv.cat

Author identifier: 0000-0002-6902-3054 0000-0003-4856-8132

Record's date: 2023-02-18

Papper version: info:eu-repo/semantics/submittedVersion

Link to the original source: https://link.springer.com/article/10.1007/s11306-018-1319-y

Licence document URL: http://repositori.urv.cat/ca/proteccio-de-dades/

Papper original source: Metabolomics. 14 (3): 24/1-24/5

APA: Cañueto D, Gómez J, Salek RM, Correig X, Cañellas N. (2018). rDolphin: a GUI R package for proficient automatic profiling of 1D 1H-NMR spectra of study datasets. Metabolomics, 14(3), 24/1-24/5. DOI: 10.1007/s11306-018-1319-y

Article's DOI: 10.1007/s11306-018-1319-y

Entity: Universitat Rovira i Virgili

Journal publication year: 2018

Publication Type: Journal Publications