A new release of the Xsim spectral simulation and analysis software is now
available. This package will simulate and analyse the spectra of very large
(>12 spin) spin systems, and can calculate the results of spin tickling and
DNMR experiments. Provision is made for the handling of experimental data in
Bruker (UXNMR, XwinNMR, DISNMR and DISMSL) and Varian (UNITY) formats. A
summary of the new features is as follows:
- The spin system editor has been improved, and can now handle systems
with dipolar coupling.
- The DNMR interface has been significantly improved. DNMR simulations
now use the spin system editor and a separate DNMR editor.
- More plot options are available through a plot parameter editor.
- Spectra can be calibrated.
- Support for the SunOS version has been dropped. Solaris 2.x is fully
supported.
- Basic 1D data processing is included in Xsim. This includes: Fourier
transforms, window functions, phase correction and baseline correction.
- An integration routine has been added.
- In DISNMR and DISMSL modes the data transfer byte order (Kermit vs.
Bruknet) is detected automatically. Thanks to Georgy Salnikov at the
Novosibirsk Institute of Organic Chemistry for this enhancement. Georgy also
has a working Linux version of Xsim.
- Numerous small bug fixes and stability enhancements. (Thanks again
to Georgy.)
- Post iteration optimized parameters can be read into the spin
system editor.
- Ray Freeman's ``HOGWASH'' resolution enhancement routine has been
included.
- Xsim can now read Varian data (fid files).
The package is available for anonymous ftp from:
pauli.chem.umanitoba.ca in the directory pub/marat
The file is: xsim97.tar.Z. (xsim.tar.Z is the older 1996 version.)
Although there is currently no charge for the program, some versions
require a password based on the computer hostid. Current Xsim users
WILL NOT require a new password, the old one should work just fine.
A manual (xsimdoc.ps) is provided in the xsim97/Documentation directory,
and should be printed before attempting to use the software.
Supported platform are:
- SGI under IRIX 6.x (5.x may work)
- Sun Sparc under Solaris 2.4 and up (note that you will require the Motif
run time support libraries if they are not already installed.)
- IBM RS6000 under AIX 4.x (3.x may work).
- An older version (Xsim96) for HPUX is also included.
- Bruker MAY still be providing an older version (Xsim96) for the
AspectStation.
I will consider porting to other platforms (eg. DEC alpha) if there is
sufficient demand.
Source code is not included, but may be provided upon request.
Regards
-Kirk
Kirk Marat, PhD - NMR Facility Manager | Oxymoron of the month:
Dept. of Chemistry / Prairie Regional NMR Centre | "Computer Literacy"
Winnipeg, Manitoba, R3T 2N2, CANADA |
ph: (204) 474-6259, FAX: (204) 474-7608 |