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 journalReview article

12 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)35-107
Number of pages73
JournalNatural Product Reports
Volume36
Issue number1
DOIs
StatePublished - Jan 1 2019
Externally publishedYes

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Biological Products
Transparency
Magnetic Resonance Spectroscopy
Nuclear magnetic resonance
Research
Biomedical Research
Demonstrations

ASJC Scopus subject areas

  • Biochemistry
  • Drug Discovery
  • Organic Chemistry

Cite this

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

In: Natural Product Reports, Vol. 36, No. 1, 01.01.2019, p. 35-107.

Research output: Contribution to journalReview article

McAlpine, JB, Chen, SN, 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, NY, Johnson, TA, Kingston, DGI, Koshino, H, Lee, HW, Lewin, G, Li, J, Linington, RG, Liu, M, McPhail, KL, Molinski, TF, Moore, BS, Nam, JW, Neupane, RP, Niemitz, M, Nuzillard, JM, Oberlies, NH, Ocampos, FMM, Pan, G, Quinn, RJ, Reddy, DS, Renault, JH, 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, BG, Williams, CM, Williams, PG, Wist, J, Yue, JM, 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', Natural Product Reports, vol. 36, no. 1, pp. 35-107. https://doi.org/10.1039/c7np00064b
McAlpine, James B. ; Chen, Shao Nong ; Kutateladze, Andrei ; MacMillan, John B ; Appendino, Giovanni ; Barison, Andersson ; Beniddir, Mehdi A. ; Biavatti, Maique W. ; Bluml, Stefan ; Boufridi, Asmaa ; Butler, Mark S. ; Capon, Robert J. ; Choi, Young H. ; Coppage, David ; Crews, Phillip ; Crimmins, Michael T. ; Csete, Marie ; Dewapriya, Pradeep ; Egan, Joseph M. ; Garson, Mary J. ; Genta-Jouve, Grégory ; Gerwick, William H. ; Gross, Harald ; Harper, Mary Kay ; Hermanto, Precilia ; Hook, James M. ; Hunter, Luke ; Jeannerat, Damien ; Ji, Nai Yun ; Johnson, Tyler A. ; Kingston, David G.I. ; Koshino, Hiroyuki ; Lee, Hsiau Wei ; Lewin, Guy ; Li, Jie ; Linington, Roger G. ; Liu, Miaomiao ; McPhail, Kerry L. ; Molinski, Tadeusz F. ; Moore, Bradley S. ; Nam, Joo Won ; Neupane, Ram P. ; Niemitz, Matthias ; Nuzillard, Jean Marc ; Oberlies, Nicholas H. ; Ocampos, Fernanda M.M. ; Pan, Guohui ; Quinn, Ronald J. ; Reddy, D. Sai ; Renault, Jean Hugues ; Rivera-Chávez, José ; Robien, Wolfgang ; Saunders, Carla M. ; Schmidt, Thomas J. ; Seger, Christoph ; Shen, Ben ; Steinbeck, Christoph ; Stuppner, Hermann ; Sturm, Sonja ; Taglialatela-Scafati, Orazio ; Tantillo, Dean J. ; Verpoorte, Robert ; Wang, Bin Gui ; Williams, Craig M. ; Williams, Philip G. ; Wist, Julien ; Yue, Jian Min ; Zhang, Chen ; Xu, Zhengren ; Simmler, Charlotte ; Lankin, David C. ; Bisson, Jonathan ; Pauli, Guido F. / The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research. In: Natural Product Reports. 2019 ; Vol. 36, No. 1. pp. 35-107.
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AU - McAlpine, James B.

AU - Chen, Shao Nong

AU - Kutateladze, Andrei

AU - MacMillan, John B

AU - Appendino, Giovanni

AU - Barison, Andersson

AU - Beniddir, Mehdi A.

AU - Biavatti, Maique W.

AU - Bluml, Stefan

AU - Boufridi, Asmaa

AU - Butler, Mark S.

AU - Capon, Robert J.

AU - Choi, Young H.

AU - Coppage, David

AU - Crews, Phillip

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.

AU - Hunter, Luke

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.

AU - Molinski, Tadeusz F.

AU - Moore, Bradley S.

AU - Nam, Joo Won

AU - Neupane, Ram P.

AU - Niemitz, Matthias

AU - Nuzillard, Jean Marc

AU - Oberlies, Nicholas H.

AU - Ocampos, Fernanda M.M.

AU - Pan, Guohui

AU - Quinn, Ronald J.

AU - Reddy, D. Sai

AU - Renault, Jean Hugues

AU - Rivera-Chávez, José

AU - Robien, Wolfgang

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

AU - Wang, Bin Gui

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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