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Xemr is a software package written for electron magnetic resonance (EMR)
spectroscopists. The program consists of the graphical front end which is
written using XForms -library, and the libepr which contains all the
spectrum manipulation and simulation routines.
- Load & Store spectra in libepr format. Conversion from Bruker (ESP),
Bruker (Aspect), X Y data and plain Y data.
- Graphical view of the spectra including overlay + zooming in X and Y
- Cursors (with mouse) to mark points in spectrum and to calculate
- Edit spectrum and measurement parameters.
- Zero & shrink parts of spectra.
- Addition (another spectrum and constant), multiplication by constant.
- Interactive shifting and scaling of (overlaid) spectra.
- Differentiate / integrate spectrum.
- Smoothing (9 point and symmetry).
- Forward & reverse Fourier transformations.
- Convolutions with other spectra or some smoothing functions.
- Baseline corrections (mark the background with mouse): polynomial and spline.
(also mean value subtract & calculation of noise level).
- Measurement (not yet fully implemented - will contain interface for Varian
and Bruker ER200 EPR/ENDOR/TRIPLE).
- Calculation of peak differences, position analysis, definite single and
double integration of peaks.
- Isotropic EPR simulation including asymmetric line width implementation
(m_i based anisotropy).
- Read / write / print isotropic simulation parameters
- Fitting of experimental and simulated spectra using Monte Carlo or
Simplex methods (variables are HFCs, line widths, line width asymmetry
parameters, etc.). Equivalence editor for fitting for issuing
dependencies between parameters.
- Exchange simulation using the Norris formula. The average life time of the
species may be included in the set of optimizable parameters.
- Exchange simulation using the Heinzer's method.
- Interface to XMGR graphics program for producing nice print outs of
spectra. Supports HPGL and postscript. This includes stack plots.
- Single crystal and powder simulation facilities. (Still only S = 1/2).
These can be added on top of any simulation method described above.
THIS PACKAGE HAS NOT YET BEEN TESTED EXTENSIVELY AND THEREFORE ALL THE RESULTS
OBTAINED WITH THIS SOFTWARE SHOULD BE DOUBLE CHECKED!
Current Version: 0.3
License Type: ??
Source Code Availability: Yes
Available Binary Packages:
Linux (Developed on Red Hat Linux), SGI IRIX
Xmgr, XForms binary, LAPACK, and BLAS. All these are available from XEMR Home FTP Site above.
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Copyright © 1997-2001 by
Kachina Technologies, Inc.
All rights reserved.