Human‐ and computer‐accessible 2D correlation data for a more reliable structure determination of organic compounds. Future roles of researchers, software developers, spectrometer managers, journal editors, reviewers, publisher and database managers toward artificial‐intelligence analysis of NMR spectra

Abstract

The introduction of a universal data format to report the correlation data of 2D NMR spectra such as COSY, HSQC and HMBC spectra will have a large impact on the reliability of structure determination of small organic molecules. These lists of assigned cross peaks will bridge signals found in NMR 1D and 2D spectra and the assigned chemical structure. The record could be very compact, human and computer readable so that it can be included in the supplementary material of publications and easily transferred into databases of scientific literature and chemical compounds. The records will allow authors, reviewers and future users to test the consistency and, in favorable situations, the uniqueness of the assignment of the correlation data to the associated chemical structures. Ideally, the data format of the correlation data should include direct links to the NMR spectra to make it possible to validate their reliability and allow direct comparison of spectra. In order to take the full benefits of their potential, the correlation data and the NMR spectra should therefore follow any manuscript in the review process and be stored in open-access database after publication. Keeping all NMR spectra, correlation data and assigned structures together at all time will allow the future development of validation tools increasing the reliability of past and future NMR data. This will facilitate the development of artificial intelligence analysis of NMR spectra by providing a source of data than can be used efficiently because they have been validated or can be validated by future users. Copyright © 2016 John Wiley & Sons, Ltd.

The C6H6 NMR repository: An integral solution to control the flow of your data from the magnet to the public

“…Therefore, the necessary non‐proprietary formats, such as NetCDF, will be ported to our application. In addition, work is in progress to fully support and test a recently proposed standard for the inclusion of NMR assignments as associated data items in SDF files . This new format may help the process of importation of data analysed using a third‐party software (see Figure b).…”

“…The NMR community has recognized similar challenges and asks for completeness, accessibility, and both human‐ and machine‐readability of published NMR data . Surprisingly, although modern spectrometers already meet these requirements, generating full sets of experimental data that can be seamlessly shared and read both by machines and (through readily available software) by humans, our scientific publication practices break this achievement .…”

NMReDATA, a standard to report the NMR assignment and parameters of organic compounds

“…3 From the NMREDATA_SOLVENT tag. 4 From the NMREDATA_TEMPERTURE tag. 5 From the "Spectrum_Location" properties of 1D and 2D tags.…”

“…This contrasts with the current unsatisfactory situation where NMR parameters are dispersed in peak lists, tables of correlations, and low-quality image-based spectra typically located in supplementary material, commonly in PDF format only and thereby making it difficult for both humans and computers to access and assess the data. [4] Because of the need to keep both the NMReDATA and the associated spectra together to allow for verification of their consistency, we have also introduced the concept of "NMR record". An NMR record is a compressed folder including the NMReDATA file and all related 1D and 2D spectra (see Figure 1) including the raw data (i.e., the FIDs and all the acquisition and processing parameters).…”

The use of indirectly bonded 13C‐1H (INCH) shift correlation spectra for ab initio structure elucidation of natural products and other complex organic compounds; A personal and historical perspective

“…AI can also be very useful for processing, correlating, interpreting and documenting 2D and other NMR data in a computer-readable form. 67,68 Finally, I have argued that it should be possible to develop a software program that, based on limited data from a 1 H spectrum of a compound (including a quick T 1 measurement) could be used to generate optimized acquisition parameters. 69 However, I have mixed emotions about the role of automation in structure elucidation.…”