Informing Spectroscopists for Over 40 Years

Another one bites the dust

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Antony N. Daviesa,b and Mohan Cashyapc,d

aStrategic Research Group—Measurement and Analytical Science, AkzoNobel, Deventer, the Netherlands
bSERC, Sustainable Environment Research Centre, Faculty of Computing, Engineering and Science, University of Glamorgan, UK
cMASS Informatics, Harpenden, UK
dTech Mahindra, London, UK

On 10 October 2014 the impossible happened. An event which many nuclear magnetic resonance (NMR) spectroscopists and their risk managers had probably assessed as “High Risk—Never Going to Happen” actually occurred. Agilent announced they were exiting the NMR business they had entered with the acquisition of Varian four years earlier for $1.5 billion.1 Hardest hit were, of course, the 300 people whose jobs are being “eliminated” (in the words of the press release) mostly in Yarnton, UK, and Santa Clara, USA, by the end of this year.

However, the trouble this decision is likely to cause to the NMR user community globally is likely to be immense. There have already been some very illuminating comments around the whole direction of the future of NMR in the Magnetic Resonance Research Network group on LinkedIn initiated by Vanni Piccinotti. Those who wish to delve deeper may find it interesting to review the discussion, but you will need to join the group to gain access.2 Andy Extance also discussed this development and had gleaned some interesting comments from the academic community on the practicalities of training future analytical chemists and research spectroscopists on outdated equipment and the likelihood of government funding being available to replace such systems.3

Why is this development so important?

  • NMR capability is a key technology in many analytical laboratories around the world and often represents the largest single investment item.
  • Before the announcement there were really only three major instrument vendors left.
  • We are losing one of the two vendors that was driving scientific development in the field of NMR systems.
  • Often NMR spectroscopists do not store processed result data files but the original raw data free induction decay (FID) files—preferring to reprocess on-the-fly. This practise is only viable if the availability of your vendor is ensured in the long term.
  • In the regulated laboratory environment, access to the data/results is needed for the length of the record retention period stipulated by regulators and management.

So putting aside speculation about the future of the whole field of NMR, let us look at what we can do to mitigate the impact of the decision on our spectroscopic data handling strategies. This development can actually been seen as a positive trigger to get our house in order with improved overall data processing and storage strategies and more robust “future-safe” NMR data archiving. We have looked at three potential mitigating solutions with differing timescales and carried out a high level SWOT analysis which we hope you will find useful. There is, of course, a fourth solution, to ignore what is going on, but I have never liked what I call taking the Dodo position!

Solution One: Process using another instrument vendor’s software

Solution Three: Third-party NMR specialist software processing solutions

One serious advantage that the NMR community has always benefited from over several other spectroscopy types is a strong provision of third-party data analysis and reporting software from scientific data processing companies outside the pool of instrument manufacturers. Considering the complexity of the required data processing for NMR raw data, this is quite surprising—but also maybe one of the root causes. Solution Three assesses the reliance of non-instrument manufacturer NMR data processing solutions to keep the Varian data archives viable.

Mike Partington (Senior Sales Director Europe and Japan) was again very helpful when we went in search of data on ACD/Labs’ capabilities to mitigate our Varian problem. He made an interesting observation that “All analytical techniques have faced cycles of growth and contraction. VG, Nicolet, Bear, GE, and Finnigan are all companies that made positive contributions to various analytical instrumentation modes, but have disappeared. The most recent case of interest for NMR is Varian/Agilent. Data from VnmrS and VnmrJ has been used to solve a vast array of analytical problems for more than a quarter of a century. This data needs to be preserved and available for analysis for at least as long as the format has existed.” ACD/Labs has the Spectrus platform as an off-the-shelf commercial solution within which the ACD/NMR Workbook Suite supports a number of Varian file formats including *.fdf, fid0001.fdf, *.txt and *.fid. The data stored in the Spectrus environment is live, allowing reviewing, re-interpretation and re-processing to address new questions that may arise during the lifetime of a given molecular entity. Figure 4 shows an example of 1D data imported from VnmrJ, before and after automated processing and interpretation.

Juan Carlos Cobas Gómez (co-founder and President of Mestrelab Research) was good enough to tell us about the LinkedIn discussion we cited at the beginning of the column. He pointed out that, from the Mnova point of view, it is preferable to have the data in the actual native NMR instrument vendor format rather than as JCAMP-DX files as they can import these directly. Even with the extensive implementation of JCAMP-DX in Mnova, especially for NMR data, there is always the possibility that during the Varian-to-JCAMP conversion some piece of information can be dropped. He also pointed out that there are many 3D and higher dimensionality NMR spectra in VNMR format which are not contemplated in the current JCAMP-DX NMR format.5,6,7,8

Conclusion

We have some work to do if we are going to avoid the fate of the Dodo. Following the various SWOT analyses we think that the best solution is probably a combination of the three proposed solutions depending on your particular laboratory circumstances. First, it is probably a great idea to secure all your native NMR data into a safe, flexible, validateable and maintainable electronic content management system such as an SDMS. Second, retrieval from the SDMS system into a specialist NMR data handling software either from another instrument vendor as in Solution One or a dedicated NMR third-party software vendor as in Solution Three. So… no panics… even with Agilent/Varian leaving the NMR arena in the foreseeable future, we are still blessed with good commercial solution providers with high-quality products and vast experience to allow us to take this issue in our stride and continue to focus (after a short hiccup) on continuing to provide top quality spectroscopic analyses!

References

  1. http://www.agilent.com/about/newsroom/presrel/2014/14oct-gp14028.html
  2. https://www.linkedin.com/groupItem?view=&item=5927879644924620802&type=m... (LinkedIn login required)
  3. http://www.rsc.org/chemistryworld/2014/10/agilent-exit-nmr
  4. A.N. Davies, “Developing a spectroscopic LIMS”, Spectrosc. Europe 8(3), 30–33 (1996).
  5. A.N. Davies and P. Lampen, “JCAMP-DX for NMR”, Appl. Spectrosc. 47(8), 1093–9 (1993). doi: http://dx.doi.org/10.1366/0003702934067874
  6. P. Lampen, J. Lambert, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, T. Fröhlich and A.N. Davies, “An extension to the JCAMP-DX standard file Format, JCAMP-DX V.5.01 (IUPAC Recommendations 1999)”, Pure Appl. Chem. 71(8), 1549–1556 (1999). doi: http://dx.doi.org/10.1351/pac199971081549
  7. A.N. Davies, J. Lambert, R.J. Lancashire, P. Lampen, W. Conover, M. Frey, M. Grzonka, E. Williams and D. Meinhart, “Guidelines for the representation of pulse sequences for solution-state nuclear magnetic resonance spectrometry (IUPAC Recommendations 2001)”, Pure Appl. Chem. 73(11), 1749–1764 (2001). doi: http://dx.doi.org/10.1351/pac200173111749
  8. A.N. Davies, J. Lambert, R.J. Lancashire and P. Lampen, “Reporting NMR pulse sequences”, Spectrosc. Europe 11(3), 18–20 (1999).