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

80 Scopus citations

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 language	English (US)
Pages (from-to)	35-107
Number of pages	73
Journal	Natural Product Reports
Volume	36
Issue number	1
DOIs	https://doi.org/10.1039/c7np00064b
State	Published - Jan 2019
Externally published	Yes

ASJC Scopus subject areas

Biochemistry
Drug Discovery
Organic Chemistry

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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. Natural Product Reports, 36(1), 35-107. https://doi.org/10.1039/c7np00064b

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

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

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.",

author = "McAlpine, {James B.} and Chen, {Shao Nong} and Andrei Kutateladze and Macmillan, {John B.} and Giovanni Appendino and Andersson Barison and Beniddir, {Mehdi A.} and Biavatti, {Maique W.} and Stefan Bluml and Asmaa Boufridi and Butler, {Mark S.} and Capon, {Robert J.} and Choi, {Young H.} and David Coppage and Phillip Crews and Crimmins, {Michael T.} and Marie Csete and Pradeep Dewapriya and Egan, {Joseph M.} and Garson, {Mary J.} and Gr{\'e}gory Genta-Jouve and Gerwick, {William H.} and Harald Gross and Harper, {Mary Kay} and Precilia Hermanto and Hook, {James M.} and Luke Hunter and Damien Jeannerat and Ji, {Nai Yun} and Johnson, {Tyler A.} and Kingston, {David G.I.} and Hiroyuki Koshino and Lee, {Hsiau Wei} and Guy Lewin and Jie Li and Linington, {Roger G.} and Miaomiao Liu and McPhail, {Kerry L.} and Molinski, {Tadeusz F.} and Moore, {Bradley S.} and Nam, {Joo Won} and Neupane, {Ram P.} and Matthias Niemitz and Nuzillard, {Jean Marc} and Oberlies, {Nicholas H.} and Ocampos, {Fernanda M.M.} and Guohui Pan and Quinn, {Ronald J.} and Reddy, {D. Sai} and Renault, {Jean Hugues} and Jos{\'e} Rivera-Ch{\'a}vez and Wolfgang Robien and Saunders, {Carla M.} and Schmidt, {Thomas J.} and Christoph Seger and Ben Shen and Christoph Steinbeck and Hermann Stuppner and Sonja Sturm and Orazio Taglialatela-Scafati and Tantillo, {Dean J.} and Robert Verpoorte and Wang, {Bin Gui} and Williams, {Craig M.} and Williams, {Philip G.} and Julien Wist and Yue, {Jian Min} and Chen Zhang and Zhengren Xu and Charlotte Simmler and Lankin, {David C.} and Jonathan Bisson and Pauli, {Guido F.}",

note = "Publisher Copyright: {\textcopyright} 2019 The Royal Society of Chemistry.",

year = "2019",

month = jan,

doi = "10.1039/c7np00064b",

language = "English (US)",

volume = "36",

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

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ASJC Scopus subject areas

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