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Electron Spin Resonance Software Database

The EPR software database (ESDB) is a compilation of details about programs written for Electron Paramagnetic Resonance spectroscopists. It is intended partly as a resource for those looking for software for their own research. It is also a forum for discussion of software issues. For this reason, some programs have been retained on the list, where the contributors are still able to advise on the implementation of software or algorithms.

To find the program you need:

The programs are classified by the following: ENDOR; ESEEM, Pulsed, Interface; Manipulation; Utilities; Database; Education; Analysis; Simulation, divided into Anisotropic (including powder spectra), and Isotropic (including solution radicals), Crystal, Motion; Spin-label; Spin-spin (electron interactions); Spin-probe; Transition-ion, Cluster. These terms are preceded by ! to assist word-searching.

Which program is right for you?

We include some information, provided by the authors, about the algorithms used by the programs, and in most cases some documentation is provided with the programs. For some types of programs, such as simulation, there are many different approaches, and it is important to find the right one for your application. Programs differ in the hamiltonian terms (hyperfine, zero-field splittings, quadrupole, motion, etc.) which are included, and the approximations used. More exact calculations generally require more computer time. Programs differ in ease of use; some provide the simulated spectrum as a text file, others provide some graphical output; some will iteratively fit to an experimental spectrum.

For software & further information: contact the authors directly. The conditions under which the programs are available are described. Programmers usually appreciate feedback about developments, applications, documentation and bugs. If you use any of the programs, particularly those that are offered as public-domain, you are expected to acknowledge their use in published work

If you hear about new software developments, or have any other comments on the database, we are always interested to hear from you. Many thanks to:

  • All the programmers who have made the software available to the EPR community, and taken the trouble to document it.
  • Ruth Williams, for keeping the database up to date.
  • The Nuffield Foundation for a sponsorship.
  • National Institute of Environmental Health Sciences for providing WWW services to the database.