Difference between revisions of "WINSIM"
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: 2) On the right side of the parameters panel is where you enter the EPR parameters: | : 2) On the right side of the parameters panel is where you enter the EPR parameters: | ||
| − | :::Set''': each type/set of spins has their own parameters. For example in methane, CH<sub>4</sub>, there is only one set of protons. | + | :::'''Set''': each type/set of spins has their own parameters. For example in methane, CH<sub>4</sub>, there is only one set of protons. |
:::'''Hyperfine''': this is a term which indicate the "energy" of interaction between a nuclear spin and the unparied electron. | :::'''Hyperfine''': this is a term which indicate the "energy" of interaction between a nuclear spin and the unparied electron. | ||
:::'''Spin''': this is the nuclear spin. | :::'''Spin''': this is the nuclear spin. | ||
Revision as of 14:23, 21 April 2020
History
Installing WINSIM
Public Electron Paramagnetic Resonance Software Tools
- Choose the older version of WINSIM.zip and extract all...
Running a WINSIM Simulation
This is the main menu bar...
WINSIM will allow you to import an EPR data file to display along with the simulated data. In this first example, we are going to do simulations only; first select the "parameters" item under the "Simulation" tab...
Parameters
The above panel is were all simulation parameters are input. Please note the following:
- 1) This program can simulate up to 10 radicals in one EPR spectrum. It is very rare to have more than one radical in a spectrum, but there are cases where there is a background signal as well as a signal of interest, so...2 radicals...sometimes. To start the simulation you must select "YES"...calculate this [1] species...
- 2) On the right side of the parameters panel is where you enter the EPR parameters:
- Set: each type/set of spins has their own parameters. For example in methane, CH4, there is only one set of protons.
- Hyperfine: this is a term which indicate the "energy" of interaction between a nuclear spin and the unparied electron.
- Spin: this is the nuclear spin.
- Number: how many spins are in this set
- Opt: an optimization routine can be run, this is where you select whether you want the optimization to optimize this parameter or not.
- 3) These parameters allow some fine tuning of the simulation and will be introduced later.
Run a simulation for CH3. (set 1 - check, hyperfine 15 G, Spin - 0.5, Number - 3, opt - leave as checked (but not used)