musings on music and life

October 13, 2016

NMR data in papers

Filed under: Chemistry — sankirnam @ 1:42 pm

As someone who has written several papers in organic chemistry, and is currently in the process of writing another one, I just had this thought:

Why can’t journals require authors to include the .fid files of NMR spectra in the supplemental information, as opposed to spectral data lists or printouts of the spectra?

Including printouts is a holdover from a bygone era; thanks to the internet, everything is now digital, and storage space is no longer an issue for most people (or companies). Journals should make authors include the .fid files of any NMR spectra required to accompany a publication! At best, they get up to 50-70 MB (for 2-D NMR spectra), which in this day and age is not that big.

Making authors include .fid files has several benefits:

  1. Writing papers becomes a lot less tedious. Yea, its not fun to sit at your computer and adjust the magnification, aesthetics, and other aspects of a spectrum when all you’re really interested in is the data. Yes, I know you want to make it look like a piece of art, but really, if you have pride in your skills as a scientist, and if you have any ethical integrity at all, you should be willing to stand behind the raw .fid files of any NMR spectra of your compounds.
  2. It’s actually easier for other people. Let’s face it – a lot of the times, the integral values and peak numbers are not very visible on a printout. Also, if you have a very complex spectrum (such as from a natural product), then including multiple zoomed-in regions or going into detail on every single multiplet is a hassle. Also, if someone is trying to reproduce your procedure, doing a .fid-to-.fid comparison is a lot easier than looking at printouts.
  3. It reduces the risk for fraud. The Bengü Sezen case could have been partly avoided if she had been forced to submit .fid files for the NMR data of her products, as opposed to doctored NMR spectra. It’s much, much harder to manipulate a raw .fid file than photoshop an NMR printout.

If only journals accepted .fid files – I could just put them all in a folder, upload it, and be on my way! But unfortunately, most journals do not. JOC (Journal of Organic Chemistry) still requires a list of spectral data for synthesized compounds in the experimental section of the manuscript as well as printouts of the spectra in the Supplemental Information. I guess manually entered spectral data is still required because NMR processing software is still not very good at identifying multiplets and picking peaks (it’s especially bad when they overlap). A trained eye will know what to look for, but a computer will not.

These are some of the challenges that lie in bringing organic chemistry to the 21st century!


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