Software is a set of computer programs and associated documentation and data. This is in contrast to hardware, from which the system is built and which actually performs the work.
gnuplot is a command-line and GUI program that can generate two- and three-dimensional plots of functions, data, and data fits. The program runs on all major computers and operating systems . Originally released in 1986, its listed authors are Thomas Williams, Colin Kelley, Russell Lang, Dave Kotz, John Campbell, Gershon Elber, Alexander Woo "and many others." Despite its name, this software is not part of the GNU Project.
Perl Data Language is a set of free software array programming extensions to the Perl programming language. PDL extends the data structures built into Perl, to include large multidimensional arrays, and adds functionality to manipulate those arrays as vector objects. It also provides tools for image processing, machine learning, computer modeling of physical systems, and graphical plotting and presentation. Simple operations are automatically vectorized across complete arrays, and higher-dimensional operations are supported.
Powder diffraction is a scientific technique using X-ray, neutron, or electron diffraction on powder or microcrystalline samples for structural characterization of materials. An instrument dedicated to performing such powder measurements is called a powder diffractometer.
X-ray reflectivity is a surface-sensitive analytical technique used in chemistry, physics, and materials science to characterize surfaces, thin films and multilayers. It is a form of reflectometry based on the use of X-rays and is related to the techniques of neutron reflectometry and ellipsometry.
LabPlot is a free software and cross-platform computer program for interactive scientific graphing and data analysis, written for the KDE desktop. It is similar to Origin and is able to import Origin's data files.
Hugo M. Rietveld was a Dutch crystallographer who is famous for his publication on the full profile refinement method in powder diffraction, which became later known as the Rietveld refinement method. The method is used for the characterisation of crystalline materials from X-ray powder diffraction data. The Rietveld refinement uses a least squares approach to refine a theoretical line profile until it matches the measured profile. The introduction of this technique which used the full profile instead of individual reflections was a significant step forward in the diffraction analysis of powder samples.
BALL is a C++ class framework and set of algorithms and data structures for molecular modelling and computational structural bioinformatics, a Python interface to this library, and a graphical user interface to BALL, the molecule viewer BALLView.
Origin is a proprietary computer program for interactive scientific graphing and data analysis. It is produced by OriginLab Corporation, and runs on Microsoft Windows. It has inspired several platform-independent open-source clones and alternatives like LabPlot and SciDAVis.
QtiPlot is a cross-platform computer program for interactive scientific graphing and data analysis. It is similar to Origin or SigmaPlot.
A crystallographic database is a database specifically designed to store information about the structure of molecules and crystals. Crystals are solids having, in all three dimensions of space, a regularly repeating arrangement of atoms, ions, or molecules. They are characterized by symmetry, morphology, and directionally dependent physical properties. A crystal structure describes the arrangement of atoms, ions, or molecules in a crystal.
The program Coot is used to display and manipulate atomic models of macromolecules, typically of proteins or nucleic acids, using 3D computer graphics. It is primarily focused on building and validation of atomic models into three-dimensional electron density maps obtained by X-ray crystallography methods, although it has also been applied to data from electron microscopy.
Psychometric software is software that is used for psychometric analysis of data from tests, questionnaires, or inventories reflecting latent psychoeducational variables. While some psychometric analyses can be performed with standard statistical software like SPSS, most analyses require specialized tools.
The program ShelXle is a graphical user interface for the structure refinement program SHELXL. ShelXle combines an editor with syntax highlighting for the SHELXL-associated .ins (input) and .res (output) files with an interactive graphical display for visualization of a three-dimensional structure including the electron density (Fo) and difference density (Fo-Fc) maps.
Le Bail analysis is a whole diffraction pattern profile fitting technique used to characterize the properties of crystalline materials, such as structure. It was invented by Armel Le Bail around 1988.
