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:
[tpsingle key=”Pupier:2018jo” link=true]
[tpsingle key=”McAlpine:2018ee” link=true]
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