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XMI-MSIM 5.0
(2014)
XMI-MSIM is an open source tool designed for predicting the spectral response of energy-dispersive X-ray fluorescence spectrometers using Monte-Carlo simulations. It comes with a fully functional graphical user interface in order to make it as user friendly as possible. Considerable effort has been taken to ensure easy installation on all major platforms.
Development of this package was part of my PhD thesis. The algorithms were inspired by the work of my promotor Prof. Laszlo Vincze of Ghent University. Links to his and my own publications can be found in our manual.
A manuscript has been published in Spectrochimica Acta Part B that covers the algorithms that power XMI-MSIM. Please include a reference to this publication in your own work if you decide to use XMI-MSIM for academic purposes.
A second manuscript was published that covers our XMI-MSIM based quantification plug-in for PyMca. Soon information on using this plug-in will be added to the manual.
XMI-MSIM is released under the terms of the GPLv3.
Development occurs at Github: http://github.com/tschoonj/xmimsim
Downloads are hosted by the X-ray Micro-spectroscopy and Imaging research group of Ghent University: http://lvserver.ugent.be/xmi-msim
Version 5.0 release notes:
Changes:
1. Custom detector response function: build a own plug-in containing your own detector response function and load it at run-time to override the builtin routines. Instructions can be found in the manual.
2. Escape peak improvements: new algorithm is used to calculate the escape peak ratios based on a combined brute-force and variance-reduction approach. Ensures high accuracy even at high incoming photon energies and thin detector crystals. Downside: it's slower…
3. Removed maximum convolution energy option. Was a bit confusing anyway.
4. Number of channels: moved from simulation controls into input-file
5. Radionuclide support added: Now you can select one or more commonly used radionuclide sources from the X-ray sources widget.
6. Advanced Compton scattering simulation: a new alternative implementation of the Compton scattering has been implemented based on the work of Fernandez and Scot (http://dx.doi.org/10.1016/j.nimb.2007.04.203), which takes into account unpopulated atomic orbitals. Provides an improved simulation of the Compton profile, as well as fluorescence contributions due to Compton effect (extremely low!), but slows the code down considerably. Advanced users only. Default: OFF
7. Plot spectra before convolution in results
8. Windows: new Inno Setup installers. Contains the headers and import libraries
9. Windows: compilers changed to GCC 4.8.1 (TDM-GCC)
10. Windows: rand_s used to generate seeds on 64-bit version (requires Vista or later)
11. Windows: new gtk runtime for the 64-bit version (see also https://github.com/tschoonj/GTK-for-Windows-Runtime-Environment-Installer)
12. Mac OS X: compilers changed to clang 5.1 (Xcode) and gfortran 4.9.1 (MacPorts)
13. Original input-files from our 2012 publication (http://dx.doi.org/10.1016/j.sab.2012.03.011) added to examples
14. Updater performs checksum verification after download
15. X-ray sources last used values stored in preferences.ini
16. xmimsimdata.h5 modified: even bigger now...
Bugfixes:
1. Windows: support for usernames with unicode characters. Fixed using customized builds of HDF5. Thanks to Takashi Omori of Techno-X for the report!
2. Spectrum import from file fixes. Was never properly tested apparently
Note:
For those that compiled XMI-MSIM from source: you will need to regenerate the xmimsimdata.h5 file with xmimsim-db. Old versions of this file will not work with XMI-MSIM 5.0.
The damage caused by ionizing radiation to DNA and proteins is the reason to treat cancer by radiation therapy. A better understanding of the molecular processes and quantification of the different damaging mechanisms is the prerequisite to develop more efficient therapies. Hereby the understanding of the processes involved in the damage to DNA are of key interest due to its central role in reproduction and mutation.
For radiation with low linear energy transfer (LET), most of the damage is caused by the secondary particles produced by scattering of the ionizing radiation with water. Thereby a multitude of species are produced, whereby especially kinetic low energy electrons, prehydrated electrons, OH-radicals and ions are of importance.
With higher LET the relative amount of the direct damaging effects increases. This is especially important considering the increased usage of high LET particles in radiation therapy. Therefore, the quantification of the contribution to DNA damage of direct and indirect effects and the different secondary species is of high interest due to the increase of radio biological efficiency when applying high LET radiation.
Here we present an approach to investigate the relative contributions to DNA strand break yield for radiation of different LET within a single electron microscope in combination with electron scattering simulations.
The determination of the microscopic dose-damage relationship for DNA in an aqueous environment is of a fundamental interest for dosimetry and applications in radiation therapy and protection. We combine geant4 particle-scattering simulations in water with calculations concerning the movement of biomolecules to obtain the energy deposit in the biologically relevant nanoscopic volume.[1] We juxtaposition these results to the experimentally determined damage to obtain the microscopic dose-damage relationship at a molecular level. This approach is tested for an experimentally challenging system concerning the direct irradiation of plasmid DNA (pUC19) in water with electrons as primary particles.[2] Here a microscopic target model for the plasmid DNA based on the relation of lineal energy and radiation quality is used to calculate the effective target volume. It was found that on average fewer than two ionizations within a 7.5-nm radius around the sugar-phosphate backbone are sufficient to cause a single strand break, with a corresponding median lethal energy deposit being E1/2=6±4 eV.[1] The presented method is applicable for ionizing radiation (e.g., γ rays, x rays, and electrons) and a variety of targets, such as DNA, proteins, or cells.
[1] Hahn, M. B., Meyer, S., Kunte, H.-J., Solomun, T. & Sturm, H. Measurements and simulations of microscopic damage to DNA in water by 30 keV electrons: A general approach applicable to other radiation sources and biological targets. Phys. Rev. E 95, 052419 (2017).
[2] Hahn, M. B. et al. Direct electron irradiation of DNA in a fully aqueous environment. Damage determination in combination with Monte Carlo simulations. Phys. Chem. Chem. Phys. 19, 1798–1805 (2017).
Small-angle X-ray scattering (SAXS) can be used for structural determination of biological macromolecules and polymers in their native states (e.g. liquid phase). This means that the structural changes of (bio-)polymers, such as proteins and DNA, can be monitored in situ to understand their sensitivity to changes in chemical environments. In an attempt to improve the reliability of such experiments, the reduction of radiation damage occurring from exposure to X-rays is required. One such method, is to use scavenger molecules to protect macromolecules against radicals produced during radiation exposure, such as reactive oxygen species (ROS). In this study we investigate the feasibility of applying the compatible solute, osmolyte and radiation protector Ectoine (THP(B)), as a scavenger molecule during SAXS measurements of the single-stranded DNA-binding protein Gene-V Protein (G5P/GVP). In this case, we monitor the radiation induced changes of G5P during bio-SAXS measurments and the resulting microscopic energy-damage relation was determined from microdosimetric calculations by Monte-Carlo based particle scattering simulations with TOPAS/Geant4 and a custom target-model. This resulted in a median-lethal energy deposit of pure G5P at 4 mg mL−1 of E1/2 = 7 ± 5 eV, whereas a threefold increase of energy-deposit was needed under the presence of Ectoine to reach the same level of damage. This indicates that Ectoine increases the possible exposure time before radiation-damage to G5P is observed. Furthermore, the dominant type of damage shifted from aggregation in pure solutions towards a fragmentation for solutions containing Ectoine as a cosolute. These results are interpreted in terms of indirect radiation damage by reactive secondary species, as well as post-irradiation effects, related to preferential-exclusion of the cosolute from the protein surface. Hence, Ectoine is shown to provide a non-disturbing way to improve structure-determination of proteins via bio-SAXS in future studies.
Showcasing research from the Federal Institute for Material Research and Testing Berlin and Fraunhofer Institute for Celltherapy and Immunology Branch Bioanalytics and Bioprocesses Potsdam.
Bio-SAXS of single-stranded DNA-binding proteins: Radiation protection by the compatible solute ectoine.
We aimed to increase the possible undisturbed exposure time during bio-SAXS measurements of single-stranded DNA-binding proteins. Therefore small angle X-ray scattering was performed on Gene-V Protein (G5P/GVP), which is involved in DNA repair processes. To achieve this, irradiations were performed in presence and absence of the hydroxyl-radical scavenger and osmolyte Ectoine, which showed efficient radiation protection and prevented protein aggregation, thus allows for a non-disturbing way to improve structure-determination of biomolecules.
Small-angle X-ray scattering (SAXS) can be used for structural determination of biological macromolecules and polymers in their native states (e.g. liquid phase). This means that the structural changes of (bio-)polymers, such as proteins and DNA, can be monitored in situ to understand their sensitivity to changes in chemical environments. In an attempt to improve the reliability of such experiments, the reduction of radiation damage occurring from exposure to X-rays is required. One such method, is to use scavenger molecules to protect macromolecules against radicals produced during radiation exposure, such as reactive oxygen species (ROS). In this study we investigate the feasibility of applying the compatible solute, osmolyte and radiation protector Ectoine (THP(B)), as a scavenger molecule during SAXS measurements of the single-stranded DNA-binding protein Gene-V Protein (G5P/GVP). In this case, we monitor the radiation induced changes of G5P during bio-SAXS measurments and the resulting microscopic energy-damage relation was determined from microdosimetric calculations by Monte-Carlo based particle scattering simulations with TOPAS/Geant4 and a custom target-model. This resulted in a median-lethal energy deposit of pure G5P at 4 mg mL−1 of E1/2 = 7 ± 5 eV, whereas a threefold increase of energy-deposit was needed under the presence of Ectoine to reach the same level of damage. This indicates that Ectoine increases the possible exposure time before radiation-damage to G5P is observed. Furthermore, the dominant type of damage shifted from aggregation in pure solutions towards a fragmentation for solutions containing Ectoine as a cosolute. These results are interpreted in terms of indirect radiation damage by reactive secondary species, as well as post-irradiation effects, related to preferential-exclusion of the cosolute from the protein surface. Hence, Ectoine is shown to provide a non-disturbing way to improve structure-determination of proteins via bio-SAXS in future studies.