Saturday, May 23, 2009

Shaving with a new HNMRazor

The NMR razors are simple and (probably) powerful applications that can simulate a spectrum directly from the molecular formula. For the user's point of view it works like a (very) simplified version of ChemDraw. When you have finished drawing the structure, you hit a button to simulate the spectrum. When you hit the button, the program asks you such spectroscopic details like solvent, temperature, magnetic field, etc.. When you have finished this further step, the razor calls home. Yes, because all you have downloaded is a graphic interface, the true program is running into a remote and ultra-secret location.
I like this program because I have understood everything in 5 minutes.
To start with, I have simulated the 1-H spectrum of ethyl acetate in CDCl3, at 200 MHz.
Here it is:
Well, you know, I am not a lucky guy! Enough for today. If you want to try by yourself:
This morning I shaved my face with a Gillette blue II. It is as good as a Gillette can be and it is much cheaper than the other models of the same brand. Officially it is disposable, yet I don't remember when I bought it. Quite likely I have been using the same razor for 3 or 4 months. As long as it works... Two complete reviews in a single post, I am very productive...


At 12:16 AM, Anonymous Kevin Theisen said...


I'm Kevin Theisen, I developed the NMRazors as a small project back when I was an undergraduate. I found this post from a quick web search I was doing to plan for the release of ChemDoodle 2 next week. Chance that I find the post you wrote today! I was wondering if you could try HNMRazor again and see if it works. I tried to reproduce the error, but I couldn't; see this image of ethyl acetate in CDCl3 simulated in HNMRazor:

Anyway, sorry for any troubles you encountered, I try my best to make our free software as bug free as possible.

And by the way, the reason the NMRazors contact our server is that originally, the algorithm for calculating spectra was being updated from day to day, and rather than require everyone to tediously redownload the NMRazors every day to get the latest algorithm, we just made it a servlet call. That way, no matter when you downloaded the NMRazors, you will still utilize the most up-to-date algorithm.

Please let me know if you have any suggestions and feel free to email me at "kevin (at) ichemlabs (dot) com".

Kevin Theisen


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