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
, 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

Center for Natural Product Technologies, University of Illinois, Chicago
Department of Chemistry and Biochemistry, University of Denver
Department of Chemistry and Biochemistry, University of California, Santa Cruz
Dipartimento di Scienze Chimiche, Alimentari, Farmaceutiche e Farmacologiche, Universita` del Piemonte Orientale
NMR Center, Federal University of Paraná
Équipe “Pharmacognosie-Chimie des Substances Naturelles” BioCIS, Univ. Paris-Sud, CNRS, Université Paris-Saclay
Department of Pharmaceutical Sciences, Federal University of Santa Catarina
Keck School of Medicine, University of Southern California
Griffith Institute for Drug Discovery, Griffith University
Institute for Molecular Bioscience, The University of Queensland
Division of Pharmacognosy, Section Metabolomics, Institute of Biology, Leiden University
Kenan and Caudill Laboratories of Chemistry, University of North Carolina at Chapel Hill
Huntington Medical Research Institutes, University of Southern California
Department of Chemistry, Simon Fraser University
School of Chemistry and Molecular Sciences, University of Queensland
C-TAC, UMR 8638 CNRS, Faculté de Pharmacie de Paris, Paris-Descartes University
Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego
Pharmaceutical Institute, Department of Pharmaceutical Biology, Eberhard Karls University, Tübingen
Department of Medicinal Chemistry, University of Utah
NMR Facility, Mark Wainwright Analytical Centre, University of New South Wales
Department of Organic Chemistry, University of Geneva
Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences
Department of Chemistry, M/C 0212, Virginia Polytechnic Institute and State University
Center for Marine Biotechnology and Biomedicine, Scripps Institution of Oceanography
Department of Pharmaceutical Sciences, College of Pharmacy, Oregon State University
Department of Chemistry and Biochemistry and Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego
College of Pharmacy, Yeungnam University
Department of Chemistry, University of Hawai'i, Manoa
NMR Solutions Limited
Université de Reims Champagne-Ardenne
Department of Chemistry and Biochemistry, University of North Carolina, Greensboro
Department of Chemistry, Department of Molecular Medicine, and Natural Products Library Initiative at the Scripps Research Institute
Instituto de Química, Universidad Nacional Autónoma de México, Ciudad de México
Department of Organic Chemistry, University of Vienna
Department of Chemistry, University of California, Davis
Institute of Pharmaceutical Biology and Phytochemistry, University of Münster
Institute of Pharmacy, University of Innsbruck
Dipartimento di Farmacia, Università; di Napoli Federico II
Departamento de Química, Universidad del Valle
State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences
Department of Nanoengineering, University of California, San Diego

Research output: Contribution to journal › Review article › peer-review

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.

Original language	American English
Pages (from-to)	35-107
Number of pages	73
Journal	Default journal
Volume	36
Issue number	1
DOIs	https://doi.org/10.1039/c7np00064b
State	Published - 2019
Externally published	Yes

Funding

The lead authors (JBM and GFP) and the CENAPT co-authors wish to acknowledge support through grant U41 AT008706 from NCCIH and ODS/NIH. We are also grateful to Ms. Sara Weber and Isoo Youn for valuable help with electronic literature management, as well as to Giulia K. Pauli for assistance with artwork. JBMcM and RGL and co-workers are grateful for support through the HiFAN grant U41 AT008718.

Funders	Funder number
ODS/NIH	U41 AT008718
National Center for Complementary and Integrative Health	U41AT008718

Keywords

Raw Data Initiative
nuclear magnetic resonance

Disciplines

Biochemistry
Natural Products Chemistry and Pharmacognosy

Access to Document

10.1039/c7np00064bLicense: CC BY

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McAlpine, J. B., Chen, S.-N., Kutateladze, A., MacMillan, J. B., Appendino, G., Barison, A., Beniddir, M. A., Biavatti, M. W., Bluml, S., Boufridi, A., Butler, M. S., Capon, R. J., Choi, Y. H., Coppage, D., Crews, P., Crimmins, M. T., Csete, M., Dewapriya, P., Egan, J. M., ... Pauli, G. F. (2019). The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research. Default journal, 36(1), 35-107. https://doi.org/10.1039/c7np00064b

McAlpine, JB, Chen, S-N, Kutateladze, A, MacMillan, JB, Appendino, G, Barison, A, Beniddir, MA, Biavatti, MW, Bluml, S, Boufridi, A, Butler, MS, Capon, RJ, Choi, YH, Coppage, D, Crews, P, Crimmins, MT, Csete, M, Dewapriya, P, Egan, JM, Garson, MJ, Genta-Jouve, G, Gerwick, WH, Gross, H, Harper, MK, Hermanto, P, Hook, JM, Hunter, L, Jeannerat, D, Ji, N-Y, Johnson, TA, Kingston, DGI, Koshino, H, Lee, H-W, Lewin, G, Li, J, Linington, RG, Liu, M, McPhail, KL, Molinski, TF, Moore, BS, Nam, J-W, Neupane, RP, Niemitz, M, Nuzillard, J-M, Oberlies, NH, Ocampos, FMM, Pan, G, Quinn, RJ, Reddy, DS, Renault, J-H, Rivera-Chávez, J, Robien, W, Saunders, CM, Schmidt, TJ, Seger, C, Shen, B, Steinbeck, C, Stuppner, H, Sturm, S, Taglialatela-Scafati, O, Tantillo, DJ, Verpoorte, R, Wang, B-G, Williams, CM, Williams, PG, Wist, J, Yue, J-M, Zhang, C, Xu, Z, Simmler, C, Lankin, DC, Bisson, J & Pauli, GF 2019, 'The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research', Default journal, vol. 36, no. 1, pp. 35-107. https://doi.org/10.1039/c7np00064b

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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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AU - Kutateladze, Andrei

AU - MacMillan, John B.

AU - Appendino, Giovanni

AU - Barison, Andersson

AU - Beniddir, Mehdi A.

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AU - Boufridi, Asmaa

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AU - Dewapriya, Pradeep

AU - Egan, Joseph M.

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AU - Genta-Jouve, Grégory

AU - Gerwick, William H

AU - Gross, Harald

AU - Harper, Mary Kay

AU - Hermanto, Precilia

AU - Hook, James M.

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AU - Ji, Nai-Yun

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AU - Kingston, David G. I.

AU - Koshino, Hiroyuki

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AU - Lewin, Guy

AU - Li, Jie

AU - Linington, Roger G

AU - Liu, Miaomiao

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AU - Saunders, Carla M

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AU - Shen, Ben

AU - Steinbeck, Christoph

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AU - Sturm, Sonja

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AU - Yue, Jian-Min

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AU - Simmler, Charlotte

AU - Lankin, David C

AU - Bisson, Jonathan

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KW - Raw Data Initiative

KW - nuclear magnetic resonance

UR - https://scholar.dominican.edu/natural-sciences-and-mathematics-faculty-scholarship/7

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VL - 36

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JO - Default journal

JF - Default journal

IS - 1

ER -

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

Abstract

Funding

Keywords

Disciplines

Access to Document

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