Some of them are just repository of PDFs of analytical data generated by some specialized software. However, most of them lack the capability to understand and handle spectroscopy data in an integrated manner. Nowadays, many labs are moving from paper-based to electronic laboratory notebooks (ELNs) that offer significant benefits for long-term storage. These are just two examples of what I consider to be a more general problem associated with the difficulty of efficiently managing analytical information in an organic chemistry laboratory. In the same plot line, some students only keep the spectroscopic data of the products that they have successfully synthesized but discard the data of those reactions that did not work in the way they had planned. Obviously, to review this structure, you need to have access to the original spectroscopic data, but unfortunately, the student is no longer part of your research group and you have no way of locating the NMR spectra. However, for some reason, you are now considering the possibility that the proposed structure may not be the right one. If you're a principal investigator, I'm sure you've found yourself in the following situation: one of your students synthesized a compound some time ago. Data leakage is the result as students leave. laptops) or in shared folders of their research group (e. Whilst some groups have some sophisticated IT infrastructures equipped with either in-house or third party DBs (including Mnova DB for analytical data), I think it is not unreasonable to say that most of them save their spectroscopy data on their personal computers (e. I have witnessed many advances in the way they conduct their research, but I also must say that there are some areas of it that remain firmly rooted in the past.Īn example of the latter which I’m still seeing in many labs is the issue of data loss: In the particular case of academia, research teams are typically made up of (pre)doctoral or postdoctoral students whose residence time is usually between 3 and 8 years, roughly speaking.ĭuring that period, they produce an enormous amount of spectroscopic data (NMR, GC/LC/MS, UV/IR, etc.) to characterize their molecules.
Most of them, although with their own singularities, share relatively similar procedures and workflows, with their strengths and weaknesses. Over the last 25 years, during my bachelor's degree, PhD, Post Doc, and now as director of R&D at Mestrelab, I have had the opportunity to interact with many organic chemists.
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