From chemistry-request -A_T- ccl.net Fri Mar 1 13:35:45 1991 Date: Fri, 1 Mar 91 13:17 EDT From: MCFARLND%CWRU.BITNET.,at,.CUNYVM.CUNY.EDU Subject: Re: ESR simulation program To: CHEMISTRY;at;ccl.net Status: R Particularly for Horst Stratemeier (horst- at -tasman.cc.utas.edu.au) Hello, I saw your request for information posted to the chemistry %-% at %-% ccl.net list. The following is from the "The Software Directory", one of the many files I search in Dialog Information Services (information retrieval being one of a number of things I do at my small-medium size company). I have no personal experience with these particular programs (does anyone else out there?). Hope this is enough for your needs (and with the hope that this doesn't get into the commercial product controversy). -Chuck McFarland McGean-Rohco, Inc. Cleveland, Ohio Bitnet: MCFARLND |-at-| CWRU ************************************************************************** ESRA II ISPN: 10729-265 CALLEO SCIENTIFIC SOFTWARE 1300 MIRAMONT DR. FT. COLLINS , CO 80524 USA (303)493-8573 Warranty available ( LIMITED ) SYSTEMS DISTRIBUTION MEMORY PRICE DATE APPLE MACINTOSH, MAC II, PLUS, SE, IIX, IICX, IICI, SE/30, IIFX 3 1/2-inch disk 1024K 295.00 05/01/89 Requires: 68881 math co-processor. BRIEF DESCRIPTION: A first-order powder and solution electron spin resonance spectral simulation application. Can simulate up to 24 nuclear spin sets. LONG DESCRIPTION: ESRA II permits the user to define nuclear abundances, spectrometer frequency, line width, spectral width, g, hyperfine coupling constants and spectral resolution. All naturally occurring isotopes for the first 103 elements are supported. ESRA II enables the user to simulate anisotropic g and A tensors, only anisotropic g tensors or only anisotropic A tensors. Powder spectra can be simulated with either Gaussian or Lorentzian lineshapes. The user specifies the number of integration steps in the solid angle surface integration. The on-screen spectrum can be copied to the Clipboard for use with other applications. The on-screen spectrum can also be printed directly via the Apple ImageWriter or LaserWriter. Spectra can be saved in PICT files. Has the ability to read and write spectral datasets in ASCII files. Comes with a comprehensive manual that includes a tutorial, a reference section and a chapter describing the methodology used. --------------------------------------------------------------------------- ESRA (VER. 1.0) ISPN: 10729-260 Warranty available ( LIMITED ) SYSTEMS DISTRIBUTION MEMORY PRICE DATE APPLE MACINTOSH, MAC II, PLUS, SE, IIX, IICX, IICI, SE/30, IIFX 3 1/2-inch disk 512K 225.00 05/01/89 BRIEF DESCRIPTION: As previous LONG DESCRIPTION: As previous --------------------------------------------------------------------------- ESR II (VER. 1.0) ISPN: 10729-255 CALLEO SCIENTIFIC SOFTWARE 1300 MIRAMONT DR. FT. COLLINS , CO 80524 USA (303)493-8573 Warranty available ( LIMITED ) SYSTEMS DISTRIBUTION MEMORY PRICE DATE APPLE MACINTOSH, MAC II, PLUS, SE, IIX, IICX, IICI, SE/30, IIFX 3 1/2-inch disk 1024K 245.00 05/01/89 Requires: 68881 math co-processor. BRIEF DESCRIPTION: A first-order isotropic electron spin resonance spectral simulation application. Can simulate up to 24 nuclear spin sets. LONG DESCRIPTION: ESR II permits the user to define nuclear abundances, spectrometer frequency, line width, spectral width, g, hyperfine coupling constants and spectral resolution. All naturally occurring isotopes for the first 103 elements are supported. The on-screen spectrum can be copied to the Clipboard for use with other applications. The on-screen spectrum can also be printed directly via the Apple ImageWriter or LaserWriter. Spectra can be saved in PICT files. ESR has the ability to read and write spectral datasets in ASCII files. Comes with a comprehensive manual that includes a tutorial, a reference section and a chapter describing the methodology used. --------------------------------------------------------------------------- ESR (VER. 1.0) ISPN: 10729-250 Warranty available ( LIMITED ) SYSTEMS DISTRIBUTION MEMORY PRICE DATE APPLE MACINTOSH, MAC II, PLUS, SE, IIX, IICX, IICI, SE/30, IIFX 3 1/2-inch disk 512K 175.00 05/01/89 BRIEF DESCRIPTION: As previous LONG DESCRIPTION: As previous ---