X-Ray Simulation Software

Dr. S.Savelyev and B.Sc. I.Tormina
Last modified April 13, 2000
Tel. +7-812-2591172
Tel./fax. +7-812-2933370

Composed by

Analyte
Analyte - is the program for numerical determination of spectrometer main analytical characteristics.

Each spectra line forms the peak, corresponding to its energy, peaks of departure and a shelf of continuum. A form of the resulting spectra of a single characteristic line is presented.

Scintillation
Gas discharge
Semiconductor
For each type of detector it is possible to vary its main design parameters ( thickness, density, material) and manually to set its resolution. It is also possible to analyse the effect of analyser characteristics (amount of channels, for example) on the output spectra form.

Three groups of detectors are taken for consideration:

By means of this program it is possible to simulate the output of the detectors of different types on the incoming spectra and analyse the effect of variation of detector parameters on the form of the output spectra. It also provides a possibility to determine detector efficiency curve.

DETECTOR
Detector - program for determination of the form of the detector output on the X-ray spectra.

Secondary excitation - when Off secondary subexcitation of elements by fluorescence radiation is not taken into account.
Scattering inputs - when On the input into excitation by scattered in the sample radiation is taken into account.
Background determination - when Off only fluorescence of the sample elements are analysed, but when On spectra scattered by sample is determined.

Several options of calculation regime are introduced which are:

SAMPLE
Sample - is the program for simulation of the fluorescence of the sample characteristic radiation under excitation by an arbitrary X-ray spectra. The estimation of the scattered radiation spectra, forming a significant part of the background in the result spectra is realised. Processing of a group of samples is possible.

Just select spectra to filter, set filter material and thickness, determine where you want to save results and press the start button.

FILTER
Filter - is the program for determination of the filtering of the X-ray spectra by a filter of an arbitrary composition. Determination of the filter fluorescence characteristic emission due to excitation by the filtered radiation is possible.

four different mathematical models for tube spectra are realised;
an arbitarary material for anode may be selected;
variable voltage, window thicknes and other parameters effecting tube spectra;
user may vary amount of anode material characteristic lines taken into concideration, select only some portion of continuum.
X-ray tubes with bulck and thin end anodes may be simulated.
A possibility to simulate a situation when not a full spectra of tube is used for analysis enables to analyse the input of different spectra components into resulting analytical signal.

For that:

TUBE
Tube - program for generation of the spectra of an arbitrary X-ray tube. It provides a lot of possibilities of investigation of the X-ray tube spectra and the effect of its form on the final result.

Spectra in X-Energo are saved in special format *.spc, saving location and the form of the absorption edges. It provides a flexibility of operation with spectra and excludes the loss of qualitative and quantitative information in the result of spectra transformations. *.spc format provides a wide range of different possibilities of spectra presentation in all reasonable forms.

Simulation programs
All simulation programs have one common feature - they realise some transformation of X-ray spectra. So X-ray spectra is natural unit of information with which all operations in simulation part of X-Energo are held.

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The search of a wanted line is possible by its wavelength (energy) or by elements name and line name.

User by different filters may tune the program environment excluding unnecessary lines, elements, orders of diffraction.

his reference gives a possibility to analyse the presence of characteristic lines in the neighbourhood of the analytical line. The program provides a set of characteristic lines wavelengths near the analytical and some estimation of these lines relative intensities.

Characteristic lines order reference

Chemical Formula Calculator enables to set sample composition not setting it element by element but setting the stuff by chemical formulas in notations commonly used in chemistry. You may input formulas of complicated substances, set concentration of these substances in the sample and in the result will receive elements percentages in the sample. Up to five substances may be set in one sample.

Building a table of cross sections for an arbitrary set of wave engths /energies, determined by the user.
Building table of cross sections for the range of wavelengths / energies with uniform increment.
Determination of cross sections on the wavelengths of characteristic lines of an element selected by user.
Determination of cross sections for the wavelengths of emission lines of some isotopes, most commonly used inXRFA.
Chemical Formula Calculator

Using Mendeleev's Periodic Chart, presented on the screen user can build samples, used by other X-Energo simulation programs as well. After the wanted sample composition is set it is possible to determine the values of integral mass cross sections for this sample. Calculations are possible as in Angstroms, so in keV and user can swap between units during operation.
Four reference regimes are possible:

Atomic Constants Reference Data
35 most intensive characteristic lines.
Electron binding energies for K - Q shells.
Fluorescence yields for K - M levels.
Relative intensities of main characteristic lines
Cross sections reference in the range of energies 1 - 150 keV.
This program enables to get information on the mass cross sections of the coherent and incoherent scattering and photoabsorption for a sample of an arbitrary composition in the range of energies from 1 to 150 keV.

X-Energo is intended to suite the needs of the students and specialists investigating X-ray propagation and interaction with the substance.
The software consists of three main parts:
references;
programs for simulation of processes in X-ray spectrometers;
programs for development of methods of analyses.
Version1.0 of software includes the following programs:
References
atomic constants;
arbitrary sample cross sections;
chemical formula calculator;
presentation of elements characteristic lines sequence.
Simulation programes
calculation of the X-ray tubes spectra. (TUBE)
calculation of filtration of X-ray spectra.( FILTER)
calculation of the intensity of the main characteristic lines of the fluorescent X-ray spectra of homogeneous samples of an arbitrary sample.(SAMPLE)
calculation of the output of the detector on the spectra (DETECTOR)
numerical determination of the spectrometer main analytical characteristics ( ANALYTE)
spectrometer simulation (SPECTROMETER)
Methods of analyses
determination of the theoretical coefficient of influence.
program illustrating the character of analytical line intensity variation depending on analytical element concentration and matrix composition.
Service
X-ray spectra visualization and processing (SPECTRUM EDITOR).

The software consists of three main parts:
references;
programs for simulation of processes in X-ray spectrometers;