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

Natural Product Reports
James B McAlpineGuido F Pauli

Abstract

Covering: up to 2018With 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.

References

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Citations

May 30, 2019·Natural Product Reports·Alexander E Fox RamosMehdi A Beniddir
May 17, 2019·Journal of Natural Medicines·Alfarius Eko Nugroho, Hiroshi Morita
Feb 14, 2020·Organic & Biomolecular Chemistry·Sebastian Götze, Pierre Stallforth
Oct 19, 2019·Natural Product Reports·Jonas KühlbornTill Opatz
Aug 29, 2020·Natural Product Reports·Jeffrey A van SantenRoger G Linington
Apr 6, 2019·Proteomics·Ashish Kumar, Biswapriya B Misra
Sep 21, 2019·Current Protocols in Pharmacology·John A Beutler
Aug 31, 2020·Chemistry : a European Journal·Lidia A MaslovskayaCraig M Williams
Nov 17, 2020·Magnetic Resonance in Chemistry : MRC·Mikhail Elyashberg, Dimitris Argyropoulos
Dec 12, 2019·Journal of Natural Products·Sonja L KnowlesNicholas H Oberlies
Mar 6, 2021·Journal of Natural Products·Miaomiao LiuRonald J Quinn
Mar 13, 2021·Analytical Chemistry·Neil CoxGuy Lippens
Nov 10, 2020·Chemical Reviews·Gina PorrasCassandra L Quave
Apr 16, 2021·Magnetic Resonance in Chemistry : MRC·Darcy C Burns, William F Reynolds
May 13, 2021·Chemical Reviews·Ricardo M BorgesRyan S Renslow
Jul 3, 2021·Foods·Felipe Sanchez BragagnoloAlejandro Cifuentes
Jul 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Wolfgang Robien
Jun 2, 2020·Analytical Chemistry·Antoine BruguièrePascal Richomme
Jun 20, 2020·The Journal of Organic Chemistry·Bin ZhouGuido F Pauli
Feb 12, 2020·Journal of the American Chemical Society·Raphael ReherWilliam H Gerwick
Aug 17, 2020·Accounts of Chemical Research·Maribel O MarcarinoAriel M Sarotti
Nov 11, 2020·Journal of Chemical Information and Modeling·Wenqiang JiaXiaojian Wang
Aug 18, 2020·Journal of Medicinal Chemistry·Kathryn M NelsonGuido F Pauli
Oct 7, 2021·Natural Product Reports·Scott A JarmuschAlan K Jarmusch
Jan 29, 2022·Journal of Natural Products·Philip J Proteau

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Methods Mentioned

BETA
nuclear magnetic resonance
NMR
X-ray
chemical shift
circular dichroism
Assay

Software Mentioned

Holy Grail
CSEARCH
CASE
MetaboLights
HiFSA
SMART
C NMR Structure Elucidator
GIMP Image Manipulation Program
DAISY
QuILTs

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