Slides of my talk on NMR data sharing at ACS Boston, August 2018

The slides of my talk on NMR data sharing at ACS Boston, August 2018, can be found at https://doi.org/10.6084/m9.figshare.6984314

The submitted abstract was:

NMR spectroscopic data is a cornerstone in the structure elucidation and identification of organic molecules. In publications on newly synthesised compounds and their intermediates as well as in the characterisation of novel natural products, NMR data are indispensable components of experimental sections, albeit typically reported in ways which destroy information. This talk reports on two current community efforts to a) create an open, distributed and internationally adopted repository for raw NMR data (McAlpine2018) and b) the new NMReData format, a lightweight description of curated NMR data and their assignment to chemical structures (Pupier2018).

Raw NMR data only reaches its maximum potential usefulness if it is universally accessible. While molecular biology has paved the way through the establishment of open data repositories in many of its subfields, developments in areas overlapping with chemistry, such as metabolomics, have shown that the technology for a repository for open raw NMR data is at our fingertips and we will discuss aspects leading towards the creation of such an archive. Furthermore, here is no standard file for the NMR data relevant to structure elucidation. With NMReData, a file format is introduced and presented here, to associate the NMR parameters extracted from 1D and 2D spectra of organic compounds with the assigned chemical structure. NMReDATA descriptions include chemical shift values, signal integrals, intensities, multiplicities, scalar coupling constants, lists of 2D correlations, relaxation times and diffusion rates. This format is easily readable by humans and computers and provides a simple and efficient way for disseminating results of structural chemistry investigations, automating the verification of published result, and for assisting the constitution of open-access structural databases.

We believe that the combination of these two grassroots movements as well as a requirement from publishers to deposit the raw NMR data in open access repositories, as is customary and well accepted in genetics, crystallography and other fields, will have a substantial impact on the reproducibility of chemistry studies and aid the development of new and better tools for dereplication and structure verification.

References:

Marion Pupier, Jean Marc Nuzillard, Julien Wist, Nils E Schlörer, Stefan Kuhn, Mate Erdelyi, Christoph Steinbeck, Antony J Williams, Craig Butts, Tim D W Claridge, Bozhana Mikhova, Wolfgang Robien, Hesam Dashti, Hamid R Eghbalnia, Christophe Far`es, Christian Adam, Kessler Pavel, Fabrice Moriaud, Mikhail Elyashberg, Dimitris Argyropoulos, Manuel Pérez, Patrick Giraudeau, Roberto R Gil, Paul Trevorrow, Damien Jeannerat: NMReDATA, a standard to report the NMR assignment and parameters of organic compounds. In: Magnetic Resonance in Chemistry, 2018.

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, Sai D 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: The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research. In: Natural Product Reports, 33 , pp. 1028, 2018.