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 GarsonGrégory 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

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

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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.

AU - Biavatti, Maique W.

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AU - Boufridi, Asmaa

AU - Butler, Mark S.

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AU - Crimmins, Michael T.

AU - Csete, Marie

AU - Dewapriya, Pradeep

AU - Egan, Joseph M.

AU - Garson, Mary J

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 - Jeannerat, Damien

AU - Ji, Nai-Yun

AU - Johnson, Tyler A.

AU - Kingston, David G. I.

AU - Koshino, Hiroyuki

AU - Lee, Hsiau-Wei

AU - Lewin, Guy

AU - Li, Jie

AU - Linington, Roger G

AU - Liu, Miaomiao

AU - McPhail, Kerry L

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AU - Moore, Bradley S

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AU - Neupane, Ram P

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AU - Saunders, Carla M

AU - Schmidt, Thomas J

AU - Seger, Christoph

AU - Shen, Ben

AU - Steinbeck, Christoph

AU - Stuppner, Hermann

AU - Sturm, Sonja

AU - Taglialatela-Scafati, Orazio

AU - Tantillo, Dean J

AU - Verpoorte, Robert

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AU - Williams, Craig M

AU - Williams, Philip G

AU - Wist, Julien

AU - Yue, Jian-Min

AU - Zhang, Chen

AU - Xu, Zhengren

AU - Simmler, Charlotte

AU - Lankin, David C

AU - Bisson, Jonathan

AU - Pauli, Guido F

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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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M3 - Review article

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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

OpenUrl availability

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