Chemistry Forums for Students > Organic Chemistry Forum for Graduate Students and Professionals
WebApp to turn your NMR into publication-ready line lists. Fast, simple, easy.
azmanam:
Thanks for the comments :)
@kriggy, It does nothing that the software you mention doesn't also do. However, in the event your university doesn't have a site license for those software suites, this is a cheap, short-term solution.
@hypervalent_iodine, it is all manual entry. So it will handle it as well as you can :) You'll enter the peaks manually, so as long as your spectrum is resolved well enough to get the individual peaks, it will handle them just fine.
Let me know if you have any more questions, friends!
hypervalent_iodine:
--- Quote from: azmanam on January 01, 2017, 02:16:03 PM ---Thanks for the comments :)
@kriggy, It does nothing that the software you mention doesn't also do. However, in the event your university doesn't have a site license for those software suites, this is a cheap, short-term solution.
@hypervalent_iodine, it is all manual entry. So it will handle it as well as you can :) You'll enter the peaks manually, so as long as your spectrum is resolved well enough to get the individual peaks, it will handle them just fine.
Let me know if you have any more questions, friends!
--- End quote ---
Okay, so since I have been back at work I decided to try it out with one of my more difficult peaks. This is one on an aromatic ring adjacent to two other protons, and exhibits different J coupling to each, as well as coupling to another proton one more carbon along the ring. I can see visually that this is a ddd, albeit a slightly tricky one due some overlapping peaks (though it is resolved perfectly well enough to see all of the ddd peaks), however, the program has assigned this simply as a multiplet. This is what I was asking about in my previous question. If I tell it that there are two neighbouring protons, it tells me it is a dq, which it most definitely is not. It seems that it is not so good where there is overlapping peaks of this nature, or perhaps it is struggling with the additional coupling I get from the more distant proton in the ring?
billnotgatez:
@hypervalent_iodine
Did you also try using other
common NMR software? For example, ACD labs or MestreNova
hypervalent_iodine:
--- Quote from: billnotgatez on January 31, 2017, 06:12:43 AM ---@hypervalent_iodine
Did you also try using other
common NMR software? For example, ACD labs or MestreNova
--- End quote ---
I use MestreNova for processing, but I like to work out coupling constants by hand. No particular reason except that I enjoy the mental exercise.
billnotgatez:
My point was -- did MestreNova perform the task better than the WebAp for the substance you cited as a problem.
I assume you can do the problem very well by hand (actually brain).
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