How to Use the TeleSpec IR Simulator

Select
New Query to construct a molecule using a SMILES-String or

Open a previously created file on your harddisk.

You will see the 2D structure of the query molecule and the 3D structure as generated by CORINA.
  • rotate the 3D molecule simply by dragging it with the left mouse button,
  • zoom the 3D molecule by dragging it with the right mouse button, or press <SHIFT> and drag left.
  • translate the 3D molecule by pressing <CONTROL> and drag left.


(Java structure viewer courtesy of Cherwell Scientific.)

Click the Start Simulation button if you have created a new molecule or

click the Display Results button if you have opened an existing file.

The results of the simulation are shown in the upper white window.

The table on the left hand side outlines the neural network, trained specifically for your query molecule.

The winning neuron is the one in golden color, other neurons which contain structures are marked with a benzene ring.

The similarity between the data of the neurons and the structure code is colorcoded as shown in the upper part of this figure. The red field corresponds to the minimum of the root mean square error (rms) between neuron and structure whereas the largest rms, i. e., the smallest similarity, is found in the violet neuron.

Simply click on an occupied neuron with the mouse and the structure will appear in the lower window.

On the right hand side in the upper window you will see the simulated spectrum of the query molecule in units of absorbance vs wave numbers.

The spectrum can be downloaded as jdx or text file using the hyperlinks.

In the upper part of the window the coded structure is displayed in the form of a radial distribution function, while the lower part contains the corresponding IR spectra.

For comparison purposes, the structure code and the IR spectrum of the selected neuron (yellow) are shown together with the corresponding data of the winning neuron (blue), representing the query structure.

Click on the ident hyperlink (ST000...) and the corresponding 2D structure will appear in the lower right window.