Subject: C-13 NMR Spectra Prediction Program

From: Shaomeng Wang <[email-masked]>
Date: Mon, 15 Sep 1997 16:23:24 -0400 (EDT)

Dear Colleagues,

Does anyone have information on computer programs that predict 
the C-13 NMR Spectra for organic compounds and how much they cost?

Thanks,

Shaomeng Wang
Georgetown University Medical Center

---

From: "Lingran Chen, x1305" <[email-masked]>
Date: Mon, 15 Sep 1997 12:59:36 -0700

Dear Shaomeng:

There are sevaral methods for prediction of the C-13 NMR Spectra of
organic compounds; one of which is described in the following
paper:

	Lingran Chen and Wolfgang Robien: 
	OPSI: A Universal Method for Prediction of 13C-NMR 
	Spectra Based on Optimized Additivity Models, 
	Anal. Chem., 1993, 65, 2282-2287. 

and has been incorporated into the CSEARCH NMR DATABASE system,
which also offers another method based on the HOSE-code.
The CSEARCH system is available from Prof. W. Robien at
Institute of Organic Chemistry, University of Vienns, Vienna,
Austria. His email address is as follows:

	[email-masked]

Hope this will help.

-Lingran

**********************************************************
Lingran Chen, Ph.D.
Senior Scientific Programmer
MDL Information Systems, Inc.
14600 Catalina Street
San Leandro
CA 94577

Phone: (510) 895-1313, Ext. 1305
FAX:   (510) 614-3616

Email: [email-masked]
URL:   http://www.mdli.com
       http://syngen2.chem.brandeis.edu/~chen/lingran.html
**********************************************************

Shaomeng Wang wrote:
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