Specific Process Knowledge/Characterization/XRD/SLSII analysis: Difference between revisions

SmartLab Studio II is an integrated software package, combining all the functionality previously available in SmartLab Guidiance, GlobalFit, PDXL, 3D explorer, and DataMapper. When SmartLab Studio II is installed on your personal computer, you will have access to all the data analysis tools, but not the machine control.

The licenses for the software are floating network licenses, and hence you must close the software when you are not using it. User management and data transfer can be done by connecting to the SQL server as described in [XRD/software]. If connected Data will be stored on the SQL server and be available on any computer.  

The HRXRD package is used for analysis of crystalline materials. It can be used to derive information about crystallinity, strain, composition, and thickness. Meaning that HRXRD are used with rockingcurve and reciprocal space mapping data. Like the XRR plugin, the flow is to load data, generate a model of the layers, simulate initial parameters, and finally fit the to the data.

RS viewer is an utility for simulating and viewing the reciprocal space for one or more materials at a time. In the old software this was called 'Diffraction Space Simulation'. The utility is handy for finding 2θ angles, and how to position the goniometer for measuring in a skewed geometry. The RS viewer can be opened from either the XRD Measurement tab or the HRXRD tab by clicking the button on the ribbon.

For powder analysis licenses for Search/Match and Comprehensive analysis are available for SmartLab Studio II, if something more advanced, like Rietveld (WPPF), is needed please use the [http://labadviser.nanolab.dtu.dk/index.php/Specific_Process_Knowledge/Characterization/XRD/HighScore_analysis software from HighScore] from Malvern Panalytical, which is available in the equipment room 346-904, or as a remote session for one user at a time.

If only a simple analysis of the data is needed, please follow this guide to use SmartLab Studio II on you own PC. To convert data from XRD Powder to enable loading in SmartLab Studio II please look [[../dataconversion|here]].

[http://labadviser.nanolab.dtu.dk/index.php/Specific_Process_Knowledge/Characterization/XRD/XRD_Reference_Data How to add reference spectra from the Inorganic Crystal Structure Database (ICSD)] (for DTU users and others with access to the ICSD).  

The use of the plugin for basic analysis is as following. The walk through is written for the RIR Quantification flow, if only Search/Match is wanted the evaluation flow has the same steps except the RIR part:

The data visualization plugin is mainly used to show data mapping, this could be data acquired by the xy-stage. 1D and 2D data is supported, and 1D graphs can be extracted from 2D plots. It further support, smoothing, background subtraction, and peak search for all loaded data sets in one go.

The data manager can be used for visualizing several datasets at once. As for the data visualization plugin, it support batch processing of data sets. Data comparison can easily be done with data manager, and generate a great overview of differences and similarities between samples. It can also be used to concatenate data from several measurements into one data set, this is useful for data from the XRD Powder.

The materials manager is used for adding crystal structures and amorphous material parameters for use in data simulation. For most users the compounds are proberly of most interest, as it is in here that you can generate materials like In(x)Ga(1-x)As. Materials not listed can be added by either importing a cif file or defining it by hand. I have found the homepage [http://materialsproject.org/#search/materials Materials Project] helpful. We recommend to download the symmetrized cif file for import. When adding materials please consider if the space group is the correct one. We would also prefer if the elastic stiffness tensor is entered into the software for all materials if available, which they often are on the Materials Project site.