 MolExplorerTM
MolExplorerTM is a new PC-Programm for the easy calculation and display of
molecular spectra.
Up to now using the HITRAN (high-resolution transmission molecular absorption) or the GEISA database when looking for IR-molecular
spectra was somehow limited to dedicated experts and specialists for the individual molecules and spectral ranges.
With MolExplorerTM the calculation of complicated molecular spectra and its display is an easy and pleasant exercise.
Within seconds MolExplorerTM displays an overview spectrum from mm-wavelengths up
to the visual range in any selectable scale with extreme resolution, accessing the most important gases and pollutants contained in air.
Only put in the number and type of molecules or isotopes, concentrations, pressure, temperature and spectral range and MolExplorerTM will do the rest.
Functionality and Operation
- Gases:
The MolExplorerTM accesses the database HITRAN08 and GEISA 2009.
- Molecular lines:The HITRAN08 database contains more than 2.713.968 lines (SF6 at least again as many) with the associated transition information and
contains 39 gases and pollutants contained in air.
The GEISA 2009 database contains more than 3.807.997 lines with the associated transition information and
contains 50 gases and pollutants contained in air.
- Spectral range: The data base covers the spectralrange from mm-waves up to
the visual region. The display can be selected as
- wave number scale (in cm-1),
- frequency scale (in THz) or
- wavelength scale (in µm).
- Selection of molecule: The type of molecule will be selected by ticking the appropriate check-box and choosing on the gas.
- Isotope selection: A further check box will determine the isotope or the natural isotope mix of the gas.
- Multiple gases: Spectra of up to 10 molecules can be displayed simultaneously and distinguished by individual colour codes.
- Gas concentration: The gas concentration will be determined by setting the partial pressure
- Pressure broadening: The inherent pressure broadening of a gas or possibly additional collisional broadening will be
calculated for each spectral line from the HITRAN-data.
- Spektral display: Three display modes can be selected:
- Spektral Intensity: a spectrum of lines will be displayed corresponding to the line width of a molecular transition
(unit: cm-1/ (moleculel cm-2).
- Maximum Absorption: a spectrum of lines will be displayed the values of which correspond to the maximum absorption coefficients
(unit: cm-1).
- Absorption Spectra: The total spectrum will be calculated as a superposition of the selected gases. Depending on pressure and spectral range different line profiles are used.
The spectrum directly represents the absorption coefficients over the selected spectral range. The allocation
of the lines to the types of molecules is done by ticking the marker function which results in the additional display of colour coded lines.
- Info Function: By marking a line with a mouse click all relevant transition data will be listed.
- Cursor Function: The values of spectral absorption and frequency or wavelength resp. at the cursor position will be displayed.
- Parameter File: The input parameters used for calculating and displaying a spectrum can be stored in a parameter file for future use with the program.
- Data output - Data input: The spectra displayed on the screen can be sent to a printer or exported to ExcelTM by a special MolPlotter program to be
diplayed in table and graphical formats. Experimental data can be imported in table format to be compared with HITRAN calculated spectra.
- Operating system: Windows 2000TM and higher.
For a more detailed view into the MolexplorerTM please feel free to download the manual, the specification sheet or to order or download the MolExplorerTM Software.
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