Tuesday, November 18, 2008


It's not easy to obtain the permission to show a nice spectrum. For this article I have downloaded a collection of spectra of a standard compound from the Biological Magnetic Resonance Data Bank. They are not very nice but can serve my purpose. I have also processed the spectra to highlight the relevant information.
Now I'll show you what is visible after you close the processing application. All the snapshot are taken while working with the operative system. I have uploaded very large pictures, so you don't lose too much (you'll only lose the animation effects). The blog shows them at a reduced size, but if you click a picture, the full-size original appears.
As a starting point, I have selected a file, without opening it; the command "Get Info" shows this panel:
This is only moderately useful, because selecting a file is already a time-consuming operation (you have to navigate through the folder hierarchy). The good news is that the computer can find the spectra for you, if you specify the same properties. This is the job of the command "Find". For example, we can ask the list of all the files relating to substances of general formula C5H7NO3:
Yes, the computer understand a chemical formula! Such a search is not restricted to NMR documents. We can however add more conditions to restrict the search, how many conditions we like. For example:
Every time I type a single character the list of results is updated (live). There is also the option of displaying an animated list. It's a cinematic effect that's very characteristic. If you have ever seen iTunes or the iPhone you know what I mean. On my blog I am limiting myself to displaying static pictures, however. Here is how my spectra look like:
And this is only the appetizer! [continues...]


At 6:42 PM, Blogger 爱ni3字辈 said...

IMHO, acquisition protocol(i.e. pulse sequence) is the essential element of an NMR data. The pulse sequence information may be more important than the temperature and molecular weight.

So, it'll be better adding an additional item of pulse sequence in "Info Panel" and "Search Dialog".

At 12:04 PM, Anonymous videoconference said...

nice topic...very informative and well discussed...



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