Chemical language: A "Babel Fish" for NMR

Skip to Navigation

Ezine

  • Published: Jun 15, 2018
  • Author: David Bradley
  • Channels: Chemometrics & Informatics
thumbnail image: Chemical language: A

Talking about NMReDATA

The idea of a common electronic language is linked closely to the growing need for open-access databases. Now, a team at the University of Geneva in Switzerland, has devised a common electronic language that gets around the problem of different laboratories using different language in conjunction with organic compounds and their nuclear magnetic resonance (NMR) spectroscopic data. Credit: Pupier et al/Wiley

The idea of a common electronic language is linked closely to the growing need for open-access databases. Now, a team at the University of Geneva in Switzerland has devised a common electronic language that gets around the problem of different laboratories using different language in conjunction with organic compounds and their nuclear magnetic resonance (NMR) spectroscopic data.

Organic chemists spend much of their time searching for novel molecular structures. One of the mainstays of their investigations is, of course, NMR spectroscopy. Unfortunately, there are no standards for re-transcribing the collected data and output format is often specific to each laboratory or publication. This makes exporting and mining NMR data electronically difficult. An international team led by the Geneva team (UNIGE) hopes to circumvent this issue and has therefore developed a new common electronic language.

The language, NMReDATA, is built around two main features. First, it translates the data associated with each molecule in exactly the same way. Secondly, it makes it much simpler to export the data and to import it into another information system. Organic chemists and others can thus access the data easily and reuse it in their studies cutting time and effort. The language could pave the way to an international, open-access database and powerful tools, such as artificial intelligence (AI) analytics that take data mining to new levels.

Specifically open

There already exists a specific language for describing NMR spectra, which details the spectral lines, the chemical shifts, and the couplings. However, until now, the way in which the raw data was translated into a written language would inevitably vary depending on the unique preferences of the individual laboratory, the software used in that lab, and the house style of a particular journal, for instance. Because of this, there has been no database available for assigned molecular structures or any uniformity in the way the spectra are processed and the data attributed to them.

"That's why it is very difficult to re-use data generated by other laboratories," explains organic chemist Damien Jeannerat, of UNIGE. "So, we came up with the idea of devising a single electronic language that can be used to switch from one system to another without losing any precision, and to build an international, open-access database."

NMR labels

NMReDATA works using a system of labels that are assigned to each item of data extracted from the NMR spectra in a specific order. This can then be read easily by a computer explains chemical engineer Marion Pupier. "The frequency of each atom will be described in a sequence showing the chemical shift, the number of atoms, the couplings, the interatomic correlations and finally the assignments," she says. Damien Jeannerat adds that "Until now, everyone has used their own sequence to transmit the same information, making electronic transfer from one computer to another impossible and forcing the researchers to monitor and constantly reorganise the information. But there will be no need to do this with our system, thanks to the uniform nature of the language."

Pupier explains one of the more obvious benefits of the common electronic language and its putative use in developing an open-access organic database. "This would enable chemists to find the exact composition of the molecules they're studying without having to re-do the work that has already been done in the past," she says. "The information will be visible and available anywhere and at any time, saving considerable time and money for organic chemistry research."

Of course, its success will ultimately depend on its acceptance by the organic chemistry community and NMR spectroscopists, and by the academic journals. "We hope that all the software will be fully operational in around a year and that NMReDATA will be used by everyone," Jeannerat adds.

Related Links

Magn Reson Chem 2018, online: "NMReDATA, a standard to report the NMR assignment and parameters of organic compounds"

Article by David Bradley

The views represented in this article are solely those of the author and do not necessarily represent those of John Wiley and Sons, Ltd.

Follow us on Twitter!

Social Links

Share This Links

Bookmark and Share

Microsites

Suppliers Selection
Societies Selection

Banner Ad

Click here to see
all job opportunities

Most Viewed

Copyright Information

Interested in separation science? Visit our sister site separationsNOW.com

Copyright © 2018 John Wiley & Sons, Inc. All Rights Reserved