XPads is the phase analysis module in the ADM suite that combines qualitative and quantitative analyzing and executes them simultaneously. All parameters can be freely selcted and set by the user. The simultaneous calculations of all results makes XPads suitable for the routine operation and for research purposes.

New Analysis Operation

Automatic, simultaneously running qualitative and quantitative phase analysis, changes in the qualitative inventory update automatically the quantitative results, calculation of the crystallographic data of the analyzed phases, suggestions for unidentified phases.

New Database Management

Management of ICDD databases, open-access web databases and custom databases, generation of user-defined subfiles (BES), Information Management from the databases through extensive sorting, filtering and presentation tools.

New Clear Screen Design

Analysis field and database field on one screen, Graphical and tabular view of the analysis presented simultaneously,
Easy adjusting of all analysis parameters in the parameter toolbar, Analysis steps selectable at any time by different riders, Screen controls and printing options selectable with one click.

Parameter toolbar

A parameter toolbar is used to enter all the relevant settings:

• Sample name
• Database (with or without subfile)
• Filter Settings for the Databases:
  
  • Name
  • d-value 
  • PDF-Numbers 
  • Reference Cards Quality
  • Crystal System
  • Subfile
  • Chemistry

Phase analysis

Filters for the phase analysis:

• Position for the reference angle (Maximum or COG)
• Maximum angular deviation
• Number of key reflections
• Minimum Intensity for Candidates
• Minimum intensity for the full analysis
• Maximum R-value
• Materials Group Formation

Start the phase analysis with a single mouse click.

Clear Database Area

The information about a phase are clearly divided into three tabs.

• Tab Phase: 

  Name, quality, integration into subfiles, chemical formula and the interference table with the d-values​​, intensities and Miller indices.

• Tab Diffraction Pattern: 

  Calculated diffraction pattern of the phase, 2Θ range adjustable, diffraction data can be exported to a data file.

• Tab Parameters: 

  Reference properties, I / Ic values ​​(RIR) values​​, crystallographic and optical data, literature, and other general information.

Information about the contents of the database

• Tab List:  

  Displays the contents of all phases of the databases after the application of the exclusion criteria in the parameter toolbar. The list can be sorted by mineral name, chemical name, chemical formulas, d-values ​​and space groups.

 Processing of databases

• Easily create a user-defined database (BED).
• Easily generate user-specific subfiles from the ICDD- and the BED databases.
• Create a new reference card from a data file or by manually entering the data.
• Existing reference cards can be edited.

Functional and clear Analysis Area

Functional and clear Analysis Area in three tabs and three sub-tabs:

• Tab Candidates: 

  graphical and tabular presentation of the candidates for the qualitative phase analysis, sorted by probability (R-value).

• Tab Tabular Comparison: 

  Tabular presentation of all measured peak positions with the selected reference card for the detailed review of the matches.

• Tab Results: 
  
  • Sub-Tab Result
    
    • Qualitative and quantitative phase analysis
      
      • tabular presentation
      • graphical presentation
        
        • diffraction pattern of the sample
        • calculated diffraction pattern from the phase analysis
        • difference diffraction pattern
        • lattice parameters of the phases analyzed
        • Calculation of RIR-values
  • Sub-Tab List 

    tabular presentation of the phases analysis based on the assiciated matching items.

  • Sub-Tab Residual Intensities 

    Suggestions for unrecognized phases based on the remaining intensities still available.

ADM_Cell

ADM_Cell is the new structure extension for XPads, the phase analysis module in the ADM Suite.

In a clearly designed input window, you can calculate both manually entered data and data imported from .cif files - the results are then presented to you in the well structured results window and can be exported for further processing.

Introduction

Diffractogram of metallic silicon (source: ADM V7)

The X-ray diffraction diagrams of all compounds (phases) represented in the measured substance are required as references for the phase analysis. These references can either be measured or calculated from the structural data. These references can be calculated with ADM_Cell. By entering the space group, the lattice parameters and the information on the chemical elements involved, theoretical diffraction angles and their intensities are calculated and output, which can then be compared with the measured substance.

The molecular weight, the density and the volume of the substance, the linear and effective mass attenuation coefficient, the structural parameter Fhkl, the RiR (I / Ic) value as well as the grid positions of the elements involved and the interference list with the diffraction angles and their intensities are calculated. Since the data required for the calculation is often very extensive, the required values ​​can be read in from * cif files from other sources such as the COD database in addition to manual input. In order to be able to fall back on the calculations that have been carried out at another point in time, it is possible to import and export user inputs and calculation results in ADM_Cell.

By integrating it into the ADM / Xpads software, the potential of ADM_Cell is fully exploited. The user-specific database (BED) in XPads can be expanded with diffraction diagrams calculated from structural parameters (manual input, reading from external sources). Unknown RiR values ​​are generated by ADM_Cell.

Easy data entry

The clearly designed input window offers the user three possibilities to create calculations.

Manual entry is very suitable for smaller amounts of data. An outstanding feature of this software, however, is the ability to load .cif files. The .cif format or Crystallographic Information File is a file format developed by the International Union of Crystallography (IUoC) for the standardized exchange of crystallographic data. With .cif files you have an almost unlimited amount of substances at your disposal when using ADM_Cell.

If you want to avoid laborious manual entries in the future or save changes that you have made to .cif files, then use the program's own .asf file format, so you can carry out your calculations again at a later point in time or process the calculated data.

Structured presentation of the calculation results

The clearly arranged results window gives you a quick overview of the results of your calculation. In addition to information on the calculated substance such as molecular weight, density and volume, you will also receive the result of the RiR value calculation.

You will also see the intensity table with the data relevant for the diffractogram. You will also find a table here with the occupancy of all elements involved.

Further processing of data

ADM_Cell makes the further processing of data very easy. With one click you can export your calculation results either as an .asf file for processing in a spreadsheet program of your choice or you can add the data set to your .bed database. The .bed (user-specific database) can then be used in the main ADM program.

Together with the ADM main program, ADM_Cell unfolds its full potential!

Help and further information

Would you like to learn more about ADM_Cell and how to use it?

Register for one of our free seminars today!

Using simple examples, we will show you how to use the new software! So that you can carry out your own calculations very quickly and learn to appreciate ADM_Cell as an important part of your workflow!