Subject: SUMMARY -- Mass Spectrum Software

From: [email-masked] (Joe Golab)
Date: Tue, 20 Oct 1998 09:03:10 -0500

Dear CCL Readers:

The inquiry about Mass Spectrum software, received the following four
responses.  I also received some surface mail from ChemSW.

_____________________________ Forward Header _________________________________
Subject: simulation of mass spectra
Author:  eduffy ([email-masked]) at unix,mime
Date:    10/15/98 8:39 AM

Joe -  Are you familiar with Johann Gasteiger's work in this area?
       If not, have a look at the following url:

http://www2.ccc.uni-erlangen.de/research/index.html

I don't know if this is precisely for what you're looking, but it's
in the ballpark.  - Erin
--
Dr. Erin M. Duffy                  email:  [email-masked]
Pfizer Inc                         phone:  (860) 441-1708
Eastern Point Road                   fax:  (860) 441-4734
Groton, CT 06340
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_____________________________ Forward Header _________________________________
Subject: mass spec
Author:  gilson ([email-masked]) at unix,sh
Date:    10/15/98 8:20 AM

I am not sure whether this would meet your needs... but
NIST maintains and distributes a massive database of
actual mass spec data.  This is distributed with something
like 80% of mass spec instruments as an aid to identifying
molecules.

If you are interested, you should be able to get information
at www.nist.gov.  Let me know if you need help finding
this information.

Best regards,

Mike Gilson

------------------------------------------------------------------------------
Michael K. Gilson, Ph.D., M.D.                         Phone:   (301) 738-6217
Center for Advanced Research in Biotechnology          Fax:     (301) 738-6255
National Institute of Standards and Technology
9600 Gudelsky Drive             http://indigo15.carb.nist.gov/carb/gilson.html
Rockville, MD  20850-3479       e-mail: [email-masked]
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_____________________________ Forward Header _________________________________
Subject: Re: CCL:Mass Spectrum Program
Author:  Robert.Hoellering ([email-masked]) at
unix,sh
Date:    10/16/98 4:28 AM

Have al look at our web site at

http://www2.ccc.uni-erlangen.de/research/mass_spectroscopy/index.html

if our programs are, what you are searching for. We have a series
of fragmentation and rearrangenet types, but the set is not
complete.

Greatings,

Robert Hoellering

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|                                                                          |
|  Dr. Robert Hoellering                                                   |
|  Computer-Chemie-Centrum                                                 |
|  Institut fuer Organische Chemie                                         |
|  Universitaet Erlangen-Nuernberg                                         |
|  Naegelsbachstrasse 25                                                   |
|  91052 Erlangen                                                          |
|  Germany                                                                 |
|                                                                          |
|  Phone: +49/(0)9131/85-26574                                             |
|  FAX:   +49/(0)9131/85-26566                                             |
|  Email: [email-masked]                            |
|  WWW:   http://www2.ccc.uni-erlangen.de/people/Robert_Hoellering         |
|                                                                          |
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_____________________________ Forward Header _________________________________
Subject: Mass Spec analysis program
Author:  graham.smith ([email-masked]) at unix,mime
Date:    10/16/98 6:29 AM

Joe,

There is a commercial program which will allow you to draw a structure and
ask for either a one or two bond fragmentation pattern and it will then
generate all of the fragments from the drawing.  It is produced by
WindowChem, I think.  It is also about $300 or so depending on which version
you get.  We use it in my lab and find it quite helpful.  The web site is:

http://www.chemsw.com

Hope this helps.

Graham Smith
[email-masked]

>-- END

-- 

:Joe
 [email-masked]
 (630) 961-7878  <SOCON 231 7878>

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