Literature DB >> 27197893

Dissemination of original NMR data enhances reproducibility and integrity in chemical research.

Jonathan Bisson1, Charlotte Simmler1, Shao-Nong Chen1, J Brent Friesen1, David C Lankin1, James B McAlpine1, Guido F Pauli1.   

Abstract

The notion of data transparency is gaining a strong awareness among the scientific community. The availability of raw data is actually regarded as a fundamental way to advance science by promoting both integrity and reproducibility of research outcomes. Particularly, in the field of natural product and chemical research, NMR spectroscopy is a fundamental tool for structural elucidation and quantification (qNMR). As such, the accessibility of original NMR data, i.e., Free Induction Decays (FIDs), fosters transparency in chemical research and optimizes both peer review and reproducibility of reports by offering the fundamental tools to perform efficient structural verification. Although original NMR data are known to contain a wealth of information, they are rarely accessible along with published data. This viewpoint discusses the relevance of the availability of original NMR data as part of good research practices not only to promote structural correctness, but also to enhance traceability and reproducibility of both chemical and biological results.

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Year:  2016        PMID: 27197893      PMCID: PMC5001890          DOI: 10.1039/c6np00022c

Source DB:  PubMed          Journal:  Nat Prod Rep        ISSN: 0265-0568            Impact factor:   13.423


  9 in total

1.  The Protein Data Bank.

Authors:  H M Berman; J Westbrook; Z Feng; G Gilliland; T N Bhat; H Weissig; I N Shindyalov; P E Bourne
Journal:  Nucleic Acids Res       Date:  2000-01-01       Impact factor: 16.971

Review 2.  Choosing the best pulse sequences, acquisition parameters, postacquisition processing strategies, and probes for natural product structure elucidation by NMR spectroscopy.

Authors:  William F Reynolds; Raúl G Enríquez
Journal:  J Nat Prod       Date:  2002-02       Impact factor: 4.050

Review 3.  Chasing molecules that were never there: misassigned natural products and the role of chemical synthesis in modern structure elucidation.

Authors:  K C Nicolaou; Scott A Snyder
Journal:  Angew Chem Int Ed Engl       Date:  2005-02-04       Impact factor: 15.336

4.  Total Synthesis of Aquatolide.

Authors:  Jordy M Saya; Klaas Vos; Roel A Kleinnijenhuis; Jan H van Maarseveen; Steen Ingemann; Henk Hiemstra
Journal:  Org Lett       Date:  2015-07-17       Impact factor: 6.005

5.  HiFSA fingerprinting applied to isomers with near-identical NMR spectra: the silybin/isosilybin case.

Authors:  José G Napolitano; David C Lankin; Tyler N Graf; J Brent Friesen; Shao-Nong Chen; James B McAlpine; Nicholas H Oberlies; Guido F Pauli
Journal:  J Org Chem       Date:  2013-03-05       Impact factor: 4.354

6.  Epiquinamide: a poison that wasn't from a frog that was.

Authors:  Richard W Fitch; Gordon D Sturgeon; Shaun R Patel; Thomas F Spande; H Martin Garraffo; John W Daly; Richard H Blaauw
Journal:  J Nat Prod       Date:  2009-02-27       Impact factor: 4.050

Review 7.  Importance of purity evaluation and the potential of quantitative ¹H NMR as a purity assay.

Authors:  Guido F Pauli; Shao-Nong Chen; Charlotte Simmler; David C Lankin; Tanja Gödecke; Birgit U Jaki; J Brent Friesen; James B McAlpine; José G Napolitano
Journal:  J Med Chem       Date:  2014-10-08       Impact factor: 7.446

8.  Essential parameters for structural analysis and dereplication by (1)H NMR spectroscopy.

Authors:  Guido F Pauli; Shao-Nong Chen; David C Lankin; Jonathan Bisson; Ryan J Case; Lucas R Chadwick; Tanja Gödecke; Taichi Inui; Aleksej Krunic; Birgit U Jaki; James B McAlpine; Shunyan Mo; José G Napolitano; Jimmy Orjala; Juuso Lehtivarjo; Samuli-Petrus Korhonen; Matthias Niemitz
Journal:  J Nat Prod       Date:  2014-06-04       Impact factor: 4.050

9.  Toward Structural Correctness: Aquatolide and the Importance of 1D Proton NMR FID Archiving.

Authors:  Guido F Pauli; Matthias Niemitz; Jonathan Bisson; Michael W Lodewyk; Cristian Soldi; Jared T Shaw; Dean J Tantillo; Jordy M Saya; Klaas Vos; Roel A Kleinnijenhuis; Henk Hiemstra; Shao-Nong Chen; James B McAlpine; David C Lankin; J Brent Friesen
Journal:  J Org Chem       Date:  2016-01-26       Impact factor: 4.354

  9 in total
  11 in total

Review 1.  Recent trends in the structural revision of natural products.

Authors:  Bhuwan Khatri Chhetri; Serge Lavoie; Anne Marie Sweeney-Jones; Julia Kubanek
Journal:  Nat Prod Rep       Date:  2018-06-20       Impact factor: 13.423

Review 2.  Metabolomics and genomics in natural products research: complementary tools for targeting new chemical entities.

Authors:  Lindsay K Caesar; Rana Montaser; Nancy P Keller; Neil L Kelleher
Journal:  Nat Prod Rep       Date:  2021-11-17       Impact factor: 13.423

3.  The LOTUS initiative for open knowledge management in natural products research.

Authors:  Adriano Rutz; Maria Sorokina; Jakub Galgonek; Daniel Mietchen; Egon Willighagen; Arnaud Gaudry; James G Graham; Ralf Stephan; Roderic Page; Jiří Vondrášek; Christoph Steinbeck; Guido F Pauli; Jean-Luc Wolfender; Jonathan Bisson; Pierre-Marie Allard
Journal:  Elife       Date:  2022-05-26       Impact factor: 8.713

Review 4.  The Essential Medicinal Chemistry of Cannabidiol (CBD).

Authors:  Kathryn M Nelson; Jonathan Bisson; Gurpreet Singh; James G Graham; Shao-Nong Chen; J Brent Friesen; Jayme L Dahlin; Matthias Niemitz; Michael A Walters; Guido F Pauli
Journal:  J Med Chem       Date:  2020-09-10       Impact factor: 7.446

Review 5.  Ethnobotany and the Role of Plant Natural Products in Antibiotic Drug Discovery.

Authors:  Gina Porras; François Chassagne; James T Lyles; Lewis Marquez; Micah Dettweiler; Akram M Salam; Tharanga Samarakoon; Sarah Shabih; Darya Raschid Farrokhi; Cassandra L Quave
Journal:  Chem Rev       Date:  2020-11-09       Impact factor: 60.622

Review 6.  Quantum mechanical NMR full spin analysis in pharmaceutical identity testing and quality control.

Authors:  Prabhakar S Achanta; Birgit U Jaki; James B McAlpine; J Brent Friesen; Matthias Niemitz; Shao-Nong Chen; Guido F Pauli
Journal:  J Pharm Biomed Anal       Date:  2020-09-08       Impact factor: 3.935

7.  NMR-Based Quantum Mechanical Analysis Builds Trust and Orthogonality in Structural Analysis: The Case of a Bisdesmosidic Triglycoside as Withania somnifera Aerial Parts Marker.

Authors:  Sitaram Bhavaraju; David Taylor; Matthias Niemitz; David C Lankin; Anton Bzhelyansky; Gabriel I Giancaspro; Yang Liu; Guido F Pauli
Journal:  J Nat Prod       Date:  2021-02-24       Impact factor: 4.050

Review 8.  Current and Future Perspectives on the Structural Identification of Small Molecules in Biological Systems.

Authors:  Daniel A Dias; Oliver A H Jones; David J Beale; Berin A Boughton; Devin Benheim; Konstantinos A Kouremenos; Jean-Luc Wolfender; David S Wishart
Journal:  Metabolites       Date:  2016-12-15

9.  Evolution of Quantitative Measures in NMR: Quantum Mechanical qHNMR Advances Chemical Standardization of a Red Clover (Trifolium pratense) Extract.

Authors:  Rasika S Phansalkar; Charlotte Simmler; Jonathan Bisson; Shao-Nong Chen; David C Lankin; James B McAlpine; Matthias Niemitz; Guido F Pauli
Journal:  J Nat Prod       Date:  2017-01-09       Impact factor: 4.050

Review 10.  The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research.

Authors:  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
Journal:  Nat Prod Rep       Date:  2018-07-13       Impact factor: 13.423

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