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

authors Guido F. Pauli ORCID , Matthias Niemitz ORCID , Jonathan Bisson ORCID , Michael W. Lodewyk , Cristian Soldi , Jared T. Shaw , Dean J. Tantillo ORCID , Jordy M. Saya , Klaas Vos , Roel A. Kleinnijenhuis , Henk Hiemstra , Shao-Nong Chen ORCID , James McAlpine , David C. Lankin ORCID , J. Brent Friesen ORCID
journal Journal of Organic Chemistry (RoMEO status: White)
subjects Pharmacognosy Phytochemistry NMR FID raw data Spin simulation
The revision of the structure of the sesquiterpene aquatolide from a bicyclo[2.2.0]hexane to a bicyclo[2.1.1]hexane structure using compelling NMR data, X-ray crystallography, and the recent confirmation via full synthesis exemplify that the achievement of “structural correctness” depends on the completeness of the experimental evidence. Archived FIDs and newly acquired aquatolide spectra demonstrate that archiving and rigorous interpretation of 1D 1H NMR data may enhance the reproducibility of (bio)chemical research and curb the growing trend of structural misassignments.
categories publications science

Posters / Dissemination of original NMR data enhances the reproducibility of natural product research >

The acquisition of 1D 1H NMR (HNMR) spectra is one of earliest steps in characterizing natural products and other organic molecules. For publication, HNMR information usually is “converted” into a table format, and sometimes spectral plots are provided. However, this transformation is lossy and frequently insufficient for unambiguous dereplication. This ambiguity can even lead to structural revision, such as in the recent case of aquatolide (1), a sesquiterpene lactone from Asteriscus aquaticus.
category posters