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Topic: WebApp to turn your NMR into publication-ready line lists. Fast, simple, easy.  (Read 23987 times)

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Offline azmanam

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I made a web app to turn NMRs into line lists. It will identify the signal (q vs dd), calculate the appropriate coupling constant(s), and format your line list for you.

For instance, I made this line list from this NMR in under 7 minutes. How long does it take you by hand?




Enjoy :)

bit.ly/nmrformatter
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Offline ResStu

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Well done....

Offline azmanam

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Thanks, friend.
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Offline BobfromNC

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What input does the app take?    Does it use a PDF of the NMR, the raw data from a Varian or Brucker, or some other files?

Offline azmanam

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Sorry for the delay.

Right now, it takes manual input. You physically type in the ppm for each of the peaks within a signal, tell it the integration and coupling and it will format the output on your behalf.

One of the reasons for not taking raw data is that the formatter is only as good as the resolution of the spectrum and the sensitivity of the peak picker. How many times has your 'singlet' given two peaks by the peak picker due to a shoulder, real or imagined, or a blip in the side of the signal. Taking raw data could give false readings.
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Offline kriggy

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Could you explain some of the advantages your app has compared to the common NMR software? For example, I use ACD labs or MestreNova and they both can generate those peak lists rather easily without the need to manualy imput anything

Offline billnotgatez

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@kriggy
Are ACD labs or MestreNova
Freeware
and
able to operate on any web device?

I have not used the OP WebAP
so I do not know how well it works on a smartphone etc

Offline kriggy

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I think MNova is not free, ACD academic edition was free but no longer is.

My point was that if you are using NMR in lab, then you need some kind of software to process the data and it should be able to make the report.

Im sorry if I sound harsh or somehing, OP did great job (did try few spectra to convert in the app and it worked great) but I fail to see the advantages of this app compared to standart NMR software. Or is it common for that only the NMR specialist has the software and process the data and you get only the spectra in PDF ? Because we process the spectra on our own unless there are some specific reasons to make the NMR specialist handle it for us

Offline billnotgatez

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@kriggy
... if you are using NMR in lab ...

I believe you are correct (with that caveat)
and also
You made my (alternative) point
mole snack for you
Thank You

@azmanam
Hope you do more
« Last Edit: January 01, 2017, 10:25:25 AM by billnotgatez »

Offline hypervalent_iodine

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How does it handle overlapping splitting patterns in more complex signals? I don't have any of my data on hand as I'm on holiday, but I frequently have ddd or similar splitting, where the doublets often overlap one another. It can be quite tricky to tease apart.

Offline azmanam

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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!
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Offline hypervalent_iodine

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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!

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?

Offline billnotgatez

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@hypervalent_iodine
Did you also try using other
 common NMR software? For example,  ACD labs or MestreNova

Offline hypervalent_iodine

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@hypervalent_iodine
Did you also try using other
 common NMR software? For example,  ACD labs or MestreNova

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.

Offline billnotgatez

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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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