Project Details A critical review of reporting and storage of NMR data for spin-half nuclei in small molecules

Project No.:
2016-023-2-300
Start Date:
01 October 2016
End Date:
Division Name:
Organic and Biomolecular Chemistry Division
Division No.:
300

Objective

An IUPAC (task group) project last made recommendations on nomenclature, nuclear spin properties and chemical shift conventions back in 2001 [1]. In view of ready access to (very) high field NMR spectrometers combined with the data storage capability now provided by the internet, the task group aims to update the existing recommendations and to provide a single agreed format for the presentation and storage of (spin-half) NMR data for solution spectra in the mainstream chemical literature.

Description

An IUPAC (task group) project last made recommendations on nomenclature, nuclear spin properties and chemical shift conventions in 2001 [1], followed by some additional recommendations in 2008 [2].

Recently, a publication by Pauli et al. [3] presented some arguments for the need for enhanced precision in 1H NMR measurement, and concluded by recommending the use of four decimal δ values in ppm, and one to two decimal J values in Hz for interpretation and reporting; members of the organic chemistry (“small molecule”) community routinely placing NMR data in the literature for characterization purposes would generally resist such a detailed approach.

RSC, ACS, Elsevier and Wiley journals all use different conventions for reporting of NMR data; some journals also use tabular formats, again with inconsistent presentation modes. Practicing organic chemists would prefer a single uniform approach for the routine characterization of small organic molecules, so as to avoid inconsistencies and/or the tedious process of editing data according to individual journal formats. However, conventions for reporting NMR data need to be agreed together with the specialist spectroscopy and metabolomics communities. In principle, given the availability of NMR processing software, tabular presentation of NMR data could be supplemented and possibly even replaced by provision of raw FID data.

In view of modern access to (very) high field NMR spectrometers combined with the data storage capability provided by the internet, the task group aims to revisit the previous IUPAC recommendations (2001, 2008), to reconsider them in the light of access to very high field NMR spectrometers, and to provide a single agreed format for the reporting and storage of (spin-half) NMR data for solution spectra of small molecules in the mainstream chemical literature.

File format specifications need to be assessed (e.g. JCAMP-DX) and explored (e.g., NMRml) with all stakeholders*, so as to inform practices for archiving and publication, and ultimately for chemists collecting and managing their raw NMR data. Ideally, consensus on specifications would be achievable as an outcome of TG deliberations, but the specific requirements of individual software manufacturers need to be respected.
(*As the interpretation of the data is crucially important, metadata becomes more and more important for any data format. Thus, this topic is not just a topic for the hard/software part of the community but really for everybody.)

References:
[1] Robin K. Harris, Edwin D. Becker, Sonia M. Cabral de Menezes, Robin Goodfellow and Pierre Granger, NMR nomenclature. Nuclear spin properties and conventions for chemical shifts (IUPAC Recommendations 2001) Pure Appl. Chem. 2001, Vol. 73, Issue 11, pp. 1795-1818; http://dx.doi.org/10.1351/pac200173111795

[2] Robin K. Harris, Edwin D. Becker, Sonia M. Cabral de Menezes, Pierre Granger, Roy E. Hoffman and Kurt W. Zilm, Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008), Pure Appl. Chem. 2008, Vol. 80, Issue 1, pp. 59-84; http://dx.doi.org/10.1351/pac200880010059

[3] Guido F. Pauli et al, Essential parameters for structural analysis and dereplication by 1H NMR spectroscopy, J. Nat. Prod., 2014, 77, 1473-1487; http://dx.doi.org/10.1021/np5002384

[4] Antony N. Davies, Peter Lampen, JCAMP-DX for NMR, Appl. Spectrosc. 1993, 47, 1093-1099.

Progress

Mar 2017 – Project announcement published in Chem. Int. Jan 2017, p. 26; https://doi.org/10.1515/ci-2017-0115

Page last updated 17 Mar 2017