Launch simulationThe page is intended for setting the parameters of the simulated spectrum and starting the simulation process with the specified parameters.
Let's consider in details the form presented on this page (Fig. 1).
Fig. 1. The form of spectrum simulation launching
Molecule. Drop-down list of molecule selection. For the selected molecules to the right of the list are shown the default values of Lorentz half-widths and the temperature dependence exponent of the Lorentz half-width. Standard values are used to construct the contours of those lines for which the values of these parameters are not available.
Datasource. The drop-down list of available datasources (see Generalities) for selected molecules.
Simulation type. Drop-down list of simulation types: the list of spectral lines or one of the spectral functions described in Generalities/Spectral functions.
Select an isotoplogue. The table of available isotopic modifications of selected molecule and datasource and essentisal properties of them. To select the isotopologue click on the row represented an isotopologue you want to select. The selected isotopologue is highlighted in yellow. Some datasources of TheoReTS allow to simulate only low resolution spectra for entire wavenumber range or for upper part of the range The rightmost column of the table LR only inform the user about that. It can contain 3 kinds of values: No, Yes or from nnn cm-1. If selected datasource has similar restriction the simulation of the list of spectral lines and the choice of "no influence of the device" in Device parameters are unavailable.
Spectral lines selection parameters. The range of wavenumbers where the spectrum is simulated and the cut-off on intensity (spectral lines with intensities lower than indicated here, are not taken into account).Note that the wavenumber range should be no wider than the wavenumber range of the selected isotopologues.
The parameters of the environment. Temperature T, pressure P, volume concentatiion C of selected isotopologue (Ppartial/P), and Lorentz half-widths Lenv and Lself. The total Lorentz half-width is calculated by formula L = Lenv · (1-C) + Lself · C. The default temperature is set equal to the Tref of the current datasource,default pressure is set to 1 atm and default concentration is set to 1. The temperature should get into the range of acceptable temperatures for the selected isotopologue. The default values of and are set to the deault values of selected molecule. They should be replaced with the correct values to obtain the correct spectrum.
The following sets of parameters have sense and displayed on the page only if as a Simulation type one of the spectral functions is selected.
Contour parameters. The parameters required for creation of the spectral line profile (see Generalities/Line profiles). The drop-down list Line shape allows you to choose to select one of available profile types. The Wing parameterspecifies the length of the simulated wing of spectral line in the number of half-widths (how the half-width is calculated for different profile types, is described in the same section of Generalities). The parameter "Calculation step" specifies the step by wavenumber in cm-1, which is used for calculation of the spectral functions values. This step is calculated automatically, based on the fact that the half-width has 20 points, but you can also specify it manually. Since the half-width of the lines depends on general case from WNmax, T, P and the type of line profile, when you change any of these settings, the step value is changed. It is recommended before starting the simulation to round it to values with a reasonable number of digits after the decimal point.
The Device parameters allow to take into account the influence of the device on a simulated spectrum. If as apparatus function (AF) selected "no influence of the device", then the simulated spectrum is a high resolution spectrum. With any other choice the resulting spectrum will be low resolution spectrum. In the simulation of the low resolution spectrum must be set to the correct value of the appratus resolution AR in cm-1 and the length of the wing of apparatus function in AR. For rectangular and triangular apparatus function the value of the last parameter is ignored. More detailed information about simulation of low resolution spectra is in paragraph Convolution of spectra of the Generalities.
For simulation the Transmittance, Absorption and Radiance should be set the value of the Optical path L in m.
Registered users have access to an additional set of parameters Simulation optoins, where they can choose where to save the simulation results: in a temporary storage or in an user's archive. If the user's archive is selected , it is possible to run simulations in batch mode. More detailtd these features are described on the first page of this section.
The simulation process starts by pressing the button Start simulation.