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The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research

James Mcalpine 1 Shao-Nong Chen Andrei Kutateladze John Macmillan 2 Giovanni Appendino 3 Andersson Barison 4 Mehdi Beniddir Maique Biavatti Stefan Bluml Asmaa Boufridi 5 Mark Butler Robert Capon Young Choi David Coppage Phillip Crews Michael Crimmins Marie Csete Pradeep Dewapriya Joseph Egan Mary Garson Grégory Genta-Jouve 6, 7 William Gerwick Harald Gross 8 Mary Harper Mark Hermanto James Hook 9 Mark Hunter Damien Jeannerat 10 Nai-Yun Ji Tyler Johnson 11 David Kingston Hiroyuki Koshino Hsiau-Wei Lee Guy Lewin Jie Ji 12 Roger Li Miaomiao Li Kerry Mcphail Tadeusz Molinski Bradley Moore Joo-Won Nam Ram Neupane Matthias Niemitz Jean-Marc Nuzillard 13 Nicholas Oberlies Fernanda Ocampos Guohui Pan 14 Ronald Quinn D. Sai Reddy Jean-Hugues Renault 13 José Rivera-Chávez Wolfgang Robien Carla Saunders Thomas Schmidt 15 Christoph Seger Ben Shen Christoph Steinbeck 16 Hermann Stuppner 17 Sonja Sturm Orazio Taglialatela-Scafati Dean Tantillo Robert Verpoorte 18 Bin-Gui Wang William Williams Julien Wist Jian-Min Ji Chen Chen 19 Zhengren Xu Charlotte Simmler David Lankin Jonathan Bisson Guido Pauli
Abstract : With contributions from the global natural product (NP) research community, and continuing the Raw Data Initiative, this review collects a comprehensive demonstration of the immense scientific value of disseminating raw nuclear magnetic resonance (NMR) data, independently of, and in parallel with, classical publishing outlets. A comprehensive compilation of historic to present-day cases as well as contemporary and future applications show that addressing the urgent need for a repository of publicly accessible raw NMR data has the potential to transform natural products (NPs) and associated fields of chemical and biomedical research. The call for advancing open sharing mechanisms for raw data is intended to enhance the transparency of experimental protocols, augment the reproducibility of reported outcomes, including biological studies, become a regular component of responsible research, and thereby enrich the integrity of NP research and related fields.
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Contributor : Jean-Hugues Renault <>
Submitted on : Friday, January 25, 2019 - 7:10:43 PM
Last modification on : Tuesday, June 30, 2020 - 1:24:02 PM

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James Mcalpine, Shao-Nong Chen, Andrei Kutateladze, John Macmillan, Giovanni Appendino, et al.. The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research. Natural Product Reports, Royal Society of Chemistry, 2019, 36 (1), pp.35-107. ⟨10.1039/c7np00064b⟩. ⟨hal-01995061⟩



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