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drfaust
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[*] posted on 27-9-2005 at 10:59
NMR predictor?


Hello,

Do someone have a better predictor than ACD NMR 2.51

Or could some one send me gNMR? I really need a NMR predictor but I can't find a cheap one...

Thank you in advance
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acetate
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[*] posted on 27-9-2005 at 16:09


ACD NMR 2.51 is better then gNMR X ...



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drfaust
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[*] posted on 27-9-2005 at 20:58


well but mine isn't a very good version i have to register it everytime I lunch the computer...
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Sandmeyer
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[*] posted on 28-9-2005 at 01:57
Online Prediction of 1H-NMR and 13C-NMR shift values


There is a built in feature in ChemDraw, but there is also an online version:

http://www.organic-chemistry.org/prog/nmr/index.htm

There is a program called Spartan (by wavefunction) http://www.wavefun.com/ it has much more advanced algorithms than chemdraw for prediction, but I'd prefer chemdraw on everyday basis.

[Edited on 28-9-2005 by Sandmeyer]




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Quibbler
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[*] posted on 28-9-2005 at 04:19


I wrote a program in basic some time ago that I have to say I am quite proud of. It calculates proton NMR spectra the drawback is you need to know the chemical shifts and spin-spin coupling. Here is the link to it
http://www.network54.com/Forum/message?forumid=178387&me...

Yes it took me years (decades?) to get it to work thats why its a mixture of GWBASIC and QBASIC.
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drfaust
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[*] posted on 28-9-2005 at 09:38


spartan seems to be nice... but too expensive for a litle chemistry student...
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drfaust
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[*] posted on 29-9-2005 at 10:59


Does any one have the latest version of HNMR and CNMR predictor?
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FPMAGEL
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[*] posted on 21-10-2005 at 01:45


"well but mine isn't a very good version i have to register it everytime I lunch the computer..."
Unlike you name implies. The program has put a file somewere on your computer, it could be in reg or some diectory, if you remove it once(or everytime you shut down, it won't ask.

Then again it might be set to a time key, if you enter a key to use it, that key will say you can use it between such and such a time.
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drfaust
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[*] posted on 21-10-2005 at 05:35


Well but I have to enter the same code... Do you have an idea on how i can find the regkey or the time file?

Thank you,
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FPMAGEL
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[*] posted on 21-10-2005 at 17:28


reg
[HKEY_LOCAL_MACHINE\SOFTWARE\Micros
oft\Windows\CurrentVersion\RunOnceEx

For the time file, it could be called anything and anywhere, normal a full format does it, but that might not be helpfull. Use find or search and look for files below 200k, if the don't look like they are ment to be there trash them.
120fere3424(serial number) == 12/10/04
120fere4895 == 22/10/04

[Edited on 22-10-2005 by FPMAGEL]
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drfaust
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[*] posted on 22-10-2005 at 01:06


unfortunatly I don't have any key in

[HKEY_LOCAL_MACHINESOFTWAREMicros
oftWindowsCurrentVersionRunOnceEx

and I can't find the time file... It's going to make me crazy
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vulture
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[*] posted on 22-10-2005 at 04:55


I remember downloading a NMR proggy from the FTP, I think it was called mestre and it's freeware.



One shouldn't accept or resort to the mutilation of science to appease the mentally impaired.
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drfaust
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[*] posted on 22-10-2005 at 05:06


mestrec is for NMR spectra, I mean you can convert your FID with FT.... but this is not a predictor
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donlaszlow
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[*] posted on 26-11-2008 at 08:20


I mostly use ChemBioDraw11 NMR predictor function, it seems pretty cool :)
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donlaszlow
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[*] posted on 3-8-2009 at 10:31


The ChemBioDraw11 NMR predictor function is not that accurate. But the Chem3D draw part of it can predict spectra quite well, it uses addon programs called GAMESS and GAUSSIAN.gNMR makes quick predictions, but not too accurate. They're okay. Spartan 08 is really great, I like it. The accuracy depends on the type of functions you use, but the more functions (the more atoms), the more time it takes to calculate proprieties. It can also be used to calculate the most likely reaction mechanism. You need a really god processor and lots of RAM and lots of time:D

[Edited on 8-3-2009 by Polverone]
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icecanning
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[*] posted on 12-12-2009 at 00:11


I want acd labs 4.0
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medchem
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[*] posted on 12-12-2009 at 08:04


I am using chemdraw. though it's not exact, it's quite helpful.



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DJF90
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[*] posted on 12-12-2009 at 09:43


You could always predict the values using quantum mechanics, a calculator and a big notepad ;)
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entropy51
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[*] posted on 12-12-2009 at 15:10


Quote: Originally posted by DJF90  
You could always predict the values using quantum mechanics, a calculator and a big notepad ;)
I'm so old I can remember when scientists wrote software, instead of downloading it. FORTRAN, anyone?
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