drfaust
Harmless
Posts: 9
Registered: 27-9-2005
Member Is Offline
Mood: No Mood
|
|
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
|
|
|
acetate
Hazard to Others
Posts: 116
Registered: 27-8-2005
Location: Europe
Member Is Offline
Mood: LUMO
|
|
ACD NMR 2.51 is better then gNMR X ...
//--- ---//
|
|
|
drfaust
Harmless
Posts: 9
Registered: 27-9-2005
Member Is Offline
Mood: No Mood
|
|
well but mine isn't a very good version i have to register it everytime I lunch the computer...
|
|
|
Sandmeyer
National Hazard
Posts: 784
Registered: 9-1-2005
Location: Internet
Member Is Offline
Mood: abbastanza bene
|
|
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]
|
|
|
Quibbler
Hazard to Self
Posts: 65
Registered: 15-7-2005
Location: Trinidad and Tobago
Member Is Offline
Mood: Deflagrated
|
|
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.
|
|
|
drfaust
Harmless
Posts: 9
Registered: 27-9-2005
Member Is Offline
Mood: No Mood
|
|
spartan seems to be nice... but too expensive for a litle chemistry student...
|
|
|
drfaust
Harmless
Posts: 9
Registered: 27-9-2005
Member Is Offline
Mood: No Mood
|
|
Does any one have the latest version of HNMR and CNMR predictor?
|
|
|
FPMAGEL
Hazard to Self
Posts: 74
Registered: 10-5-2005
Member Is Offline
Mood: No Mood
|
|
"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.
|
|
|
drfaust
Harmless
Posts: 9
Registered: 27-9-2005
Member Is Offline
Mood: No Mood
|
|
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,
|
|
|
FPMAGEL
Hazard to Self
Posts: 74
Registered: 10-5-2005
Member Is Offline
Mood: No Mood
|
|
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]
|
|
|
drfaust
Harmless
Posts: 9
Registered: 27-9-2005
Member Is Offline
Mood: No Mood
|
|
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
|
|
|
vulture
Forum Gatekeeper
Posts: 3330
Registered: 25-5-2002
Location: France
Member Is Offline
Mood: No Mood
|
|
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.
|
|
|
drfaust
Harmless
Posts: 9
Registered: 27-9-2005
Member Is Offline
Mood: No Mood
|
|
mestrec is for NMR spectra, I mean you can convert your FID with FT.... but this is not a predictor
|
|
|
donlaszlow
Harmless
Posts: 33
Registered: 1-7-2008
Member Is Offline
Mood: 
|
|
I mostly use ChemBioDraw11 NMR predictor function, it seems pretty cool
|
|
|
donlaszlow
Harmless
Posts: 33
Registered: 1-7-2008
Member Is Offline
Mood:
|
|
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
[Edited on 8-3-2009 by Polverone]
|
|
|
icecanning
Harmless
Posts: 1
Registered: 11-12-2009
Member Is Offline
Mood: No Mood
|
|
I want acd labs 4.0
|
|
|
medchem
Harmless
Posts: 41
Registered: 12-12-2009
Member Is Offline
Mood: No Mood
|
|
I am using chemdraw. though it's not exact, it's quite helpful.
|
|
|
DJF90
International Hazard
Posts: 2266
Registered: 15-12-2007
Location: At the bench
Member Is Offline
Mood: No Mood
|
|
You could always predict the values using quantum mechanics, a calculator and a big notepad 
|
|
|
entropy51
Gone, but not forgotten
Posts: 1612
Registered: 30-5-2009
Member Is Offline
Mood: Fissile
|
|
I'm so old I can remember when scientists wrote software, instead of downloading it.
FORTRAN, anyone?
|
|
|
![[*]](images/xpblue/default_icon.gif){kind=icon}
