Article View: sci.chem
Article #2176Re: NMR simulation and education software
From: Esa Haapaniemi
Date: Wed, 18 Aug 1993 14:43
Date: Wed, 18 Aug 1993 14:43
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2283 bytes
: This contains a program for the Mac, which simulates proton NMR spectra. : It's easy to use, and it works. We're very happy with it. The program : will construct spectra for unknowns. Simulated protonspectra from base molecule (without even minimizing it's structure in 3D) give really far from truth results. I would NOT suggest such programs for studying. They are fun to play with and some beginners can find info on couplings and different type resonance frequences from them, BUT only for just base level. For further studies they MUST be forgotten. I have tried some PD/Shareware simulators, and they all give different results if the same molecule is drawn from different angle, and they almost (!) all are wrong. That is my opinon ! Esa Haapaniemi University of Oulu Department of Chemistry, Structural Elucdation Finland
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X-Google-Language: ENGLISH,ASCII-7-bit X-Google-Thread: f4886,bf42426e08d1c480 X-Google-Attributes: gidf4886,public X-Google-Thread: 10350b,bf42426e08d1c480 X-Google-Attributes: gid10350b,public X-Google-Thread: fa84d,bf42426e08d1c480 X-Google-Attributes: gidfa84d,public X-Google-Thread: 107cbb,bf42426e08d1c480 X-Google-Attributes: gid107cbb,public X-Google-Thread: fa6b6,bf42426e08d1c480 X-Google-Attributes: gidfa6b6,public X-Google-Thread: 10db24,bf42426e08d1c480 X-Google-Attributes: gid10db24,public X-Google-Thread: feb82,bf42426e08d1c480 X-Google-Attributes: gidfeb82,public X-Google-Thread: 1119a6,bf42426e08d1c480 X-Google-Attributes: gid1119a6,public X-Google-ArrivalTime: 1993-08-18 22:21:25 PST Newsgroups: sci.chem,comp.edu,sci.edu,bionet.general,bionet.software,comp.sys.mac.apps,comp.os.msdos.apps,comp.os.ms-windows.apps Path: arc1-ca.pugleaf.net!gmd.de!newsserver.jvnc.net!howland.reston.ans.net!europa.eng.gtefsd.com!uunet!pipex!sunic!news.funet.fi!ousrvr.oulu.fi!eha From: eha@phoenix.oulu.fi (Esa Haapaniemi) Subject: Re: NMR simulation and education software Message-ID: <1993Aug18.144309.5461@ousrvr.oulu.fi> Followup-To: sci.chem,comp.edu,sci.edu,bionet.general,bionet.software,comp.sys.mac.apps,comp.os.msdos.apps,comp.os.ms-windows.apps Sender: news@ousrvr.oulu.fi Organization: University of Oulu, Finland X-Newsreader: TIN [version 1.2 PL1] Date: Wed, 18 Aug 1993 14:43:09 GMT Lines: 20