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

James B. McAlpine; Shao-Nong Chen; Andrei Kutateladze; John B. MacMillan; Giovanni Appendino; Andersson Barison; Mehdi A. Beniddir; Maique W. Biavatti; Stefan Bluml; Asmaa Boufridi; Mark S. Butler; Robert J. Capon; Young H. Choi; David Coppage; Phillip Crews; Michael T. Crimmins; Marie Csete; Pradeep Dewapriya; Joseph M. Egan; Mary J. Garson; Grégory Genta-Jouve; William H. Gerwick; Harald Gross; Mary Kay Harper; Precilia Hermanto; James M. Hook; Luke Hunter; Damien Jeannerat; Nai-Yun Ji; Tyler A. Johnson; David G. I. Kingston; Hiroyuki Koshino; Hsiau-Wei Lee; Guy Lewin; Jie Li; Roger G. Linington; Miaomiao Liu; Kerry L. McPhail; Tadeusz F. Molinski; Bradley S. Moore; Joo-Won Nam; Ram P. Neupane; Matthias Niemitz; Jean-Marc Nuzillard; Nicholas H. Oberlies; Fernanda M. M. Ocampos; Guohui Pan; Ronald J. Quinn; D. Sai Reddy; Jean-Hugues Renault; José Rivera-Chávez; Wolfgang Robien; Carla M. Saunders; Thomas J. Schmidt; Christoph Seger; Ben Shen; Christoph Steinbeck; Hermann Stuppner; Sonja Sturm; Orazio Taglialatela-Scafati; Dean J. Tantillo; Robert Verpoorte; Bin-Gui Wang; Craig M. Williams; Philip G. Williams; Julien Wist; Jian-Min Yue; Chen Zhang; Zhengren Xu; Charlotte Simmler; David C. Lankin; Jonathan Bisson; Guido F. Pauli

doi:10.1039/C7NP00064B

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

James B. McAlpine,

*^a Shao-Nong Chen,

^a Andrei Kutateladze,

^b John B. MacMillan,

^c Giovanni Appendino,

^d Andersson Barison,

^e Mehdi A. Beniddir,

^f Maique W. Biavatti,

^g Stefan Bluml,

^h Asmaa Boufridi,

ⁱ Mark S. Butler,

^j Robert J. Capon,

^j Young H. Choi,

^k David Coppage,^c Phillip Crews,

^c Michael T. Crimmins,

^l Marie Csete,

^m Pradeep Dewapriya,

^j Joseph M. Egan,

ⁿ Mary J. Garson,

^o Grégory Genta-Jouve,

^p William H. Gerwick,

^qr Harald Gross,

^s Mary Kay Harper,^t Precilia Hermanto,^u James M. Hook,

^u Luke Hunter,

^u Damien Jeannerat,

^v Nai-Yun Ji,

^w Tyler A. Johnson,^c David G. I. Kingston,

^x Hiroyuki Koshino,

^y Hsiau-Wei Lee,^c Guy Lewin,^f Jie Li,

^r Roger G. Linington,

ⁿ Miaomiao Liu,ⁱ Kerry L. McPhail,

^z Tadeusz F. Molinski,

^aa Bradley S. Moore,

^qr Joo-Won Nam,

^ab Ram P. Neupane,^ac Matthias Niemitz,

^ad Jean-Marc Nuzillard,

^ae Nicholas H. Oberlies,

^af Fernanda M. M. Ocampos,

^e Guohui Pan,

^ag Ronald J. Quinn,

ⁱ D. Sai Reddy,^b Jean-Hugues Renault,

^ae José Rivera-Chávez,^ah Wolfgang Robien,

^ai Carla M. Saunders,

^aj Thomas J. Schmidt,

^ak Christoph Seger,

^al Ben Shen,

^ag Christoph Steinbeck,

^am Hermann Stuppner,

^al Sonja Sturm,^al Orazio Taglialatela-Scafati,

^an Dean J. Tantillo,

^aj Robert Verpoorte,

^k Bin-Gui Wang,

^wao Craig M. Williams,

^o Philip G. Williams,

^ac Julien Wist,

^ap Jian-Min Yue,

^aq Chen Zhang,^ar Zhengren Xu,

^ag Charlotte Simmler,

^a David C. Lankin,

^a Jonathan Bisson

^a and Guido F. Pauli

*^a

Author affiliations

* Corresponding authors

^a Center for Natural Product Technologies (CENAPT), Program for Collaborative Research in the Pharmaceutical Sciences (PCRPS), Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, University of Illinois at Chicago, 833 S. Wood St., Chicago, IL, USA
E-mail: gfp@uic.edu, mcalpine@uic.edu

^b Department of Chemistry and Biochemistry, University of Denver, Denver, CO, USA

^c Department of Chemistry and Biochemistry, University of California, Santa Cruz, CA, USA

^d Dipartimento di Scienze Chimiche, Alimentari, Farmaceutiche e Farmacologiche, Universita` del Piemonte Orientale, Via Bovio 6, 28100 Novara, Italy

^e NMR Center, Federal University of Paraná, Curitiba, Brazil

^f Équipe “Pharmacognosie-Chimie des Substances Naturelles” BioCIS, Univ. Paris-Sud, CNRS, Université Paris-Saclay, 5 rue J.-B. Clément, 92290 Châtenay-Malabry, France

^g Department of Pharmaceutical Sciences, Federal University of Santa Catarina, Florianópolis, Brazil

^h University of Southern California, Keck School of Medicine, Los Angeles, CA, USA

ⁱ Griffith Institute for Drug Discovery, Griffith University, Brisbane, QLD, Australia

^j Institute for Molecular Bioscience, The University of Queensland, St. Lucia, QLD, Australia

^k Division of Pharmacognosy, Section Metabolomics, Institute of Biology, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands

^l Kenan and Caudill Laboratories of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, NC, USA

^m University of Southern California, Huntington Medical Research Institutes, 99 N. El Molino Ave., Pasadena, CA, USA

ⁿ Department of Chemistry, Simon Fraser University, Burnaby, BC, Canada

^o School of Chemistry and Molecular Sciences, University of Queensland, St. Lucia, QLD 4072, Australia

^p C-TAC, UMR 8638 CNRS, Faculté de Pharmacie de Paris, Paris-Descartes University, Sorbonne, Paris Cité, 4, Aveue de l’Observatoire, 75006 Paris, France

^q Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, La Jolla, San Diego, CA, USA

^r Center for Marine Biotechnology and Biomedicine, Scripps Institution of Oceanography, La Jolla, CA, USA

^s Pharmaceutical Institute, Department of Pharmaceutical Biology, Eberhard Karls University of Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany

^t Department of Medicinal Chemistry, University of Utah, Salt Lake City, UT, USA

^u NMR Facility, Mark Wainwright Analytical Centre, University of New South Wales, Sydney, NSW, Australia

^v University of Geneva, Department of Organic Chemistry, 30 quai E. Ansermet, CH 1211 Geneva 4, Switzerland

^w Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences, Chunhui Road 17, Yantai 264003, People's Republic of China

^x Department of Chemistry, M/C 0212, Virginia Polytechnic Institute and State University, Blacksburg, VA, USA

^y RIKEN Center for Sustainable Resource Science, Wako, Saitama, Japan

^z Department of Pharmaceutical Sciences, College of Pharmacy, Oregon State University, Corvallis, OR, USA

^aa Department of Chemistry and Biochemistry and Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, 9500 Gilman Drive MC-0358, La Jolla, CA, USA

^ab College of Pharmacy, Yeungnam University, 280 Daehak-ro, Gyeongsan, Gyeongbuk, Republic of Korea

^ac Department of Chemistry, University of Hawaii at Manoa, 2545 McCarthy Mall, Honolulu, HI 96822, USA

^ad NMR Solutions Limited, Puijonkatu 24B5, Kuopio, Finland

^ae FRE CNRS 2715, IFR 53, Université de Reims Champagne-Ardenne, Bât. 18, Moulin de la Housse, BP 1039, 51687 Reims, Cedex 2, France

^af Department of Chemistry and Biochemistry, University of North Carolina at Greensboro, Greensboro, NC, USA

^ag Department of Chemistry, Department of Molecular Medicine, and Natural Products Library Initiative at the Scripps Research Institute, Jupiter, FL 33458, USA

^ah Instituto de Química, Universidad Nacional Autónoma de México, Ciudad de México 04510, Mexico

^ai University of Vienna, Department of Organic Chemistry, Währingerstrasse 38, A-1090 Vienna, Austria

^aj Department of Chemistry, University of California, Davis, One Shields Avenue, Davis, CA, USA

^ak Institute of Pharmaceutical Biology and Phytochemistry (IPBP), University of Münster, Pharma Campus, Corrensstrasse 48, D-48149 Münster, Germany

^al Institute of Pharmacy, Pharmacognosy, Member of CMBI, University of Innsbruck, Innrain 80-82, 6020 Innsbruck, Austria

^am Institute of Inorganic and Analytical Chemistry, Friedrich-Schiller-University, D-07743 Jena, Germany

^an Dipartimento di Farmacia, Università; di Napoli Federico II, Via Montesano 49, 80131 Napoli, Italy

^ao Laboratory of Marine Biology and Biotechnology, Qingdao National Laboratory for Marine Science and Technology, Key Laboratory of Experimental Marine Biology, Institute of Oceanology, Chinese Academy of Sciences, Nanhai Road 7, Qingdao 266071, People's Republic of China

^ap Departamento de Química, Universidad del Valle, Cali, Colombia

^aq State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Zhangjiang Hi-Tech Park, Shanghai 201203, People's Republic of China

^ar Department of Nanoengineering, University of California, La Jolla, San Diego, CA, USA

Abstract

Covering: up to 2018

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.

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

Natural Product Reports

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

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

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