XRFWIN for WDS

XRFWIN for WDS permits direct control and acquisition from a WDS spectrometer and analysis of the data. More specifically, XRFWIN provides tools for managing the spectrometer and performing qualitative and quantitative analysis. Though only used as an example, this page features dialogue boxes for the Rigaku S/MAX 3080. In principle, fully integrated plug-in instrument drivers allow support of any WDS spectrometer.

Qualitative Analysis

All WDS spectrometers can perform qualitative analysis where x-ray intensity is acquired as a function of analyzing crystal angle or wavelength. This permits elements present in a specimen to be identified. Qualitative scans are acquired in XRFWIN by defining a qualitative run template that specifies instrument settings for one or more scans. As with all other aspects of instrument control, instrument-dependant settings are fully integrated with the general settings for acquiring qualitative scans.

Figure 2.1. Qualitative run template settings for acquiring a qualitative scan from the Rigaku S/MAX 3080.

The acquired qualitative scan is then displayed in an interactive graph allowing examination of details of the data. XRFWIN has tools for performing both qualitative and quantitative analysis of the qualitative scan..

Figure 2.2. Qualitative scan of XRFWIN.

The qualitative analysis results of Figure 2.2 are obtained with the Identify Lines tool.

Figure 2.3. Identify Lines Tool of XRFWIN. Results are presented with an estimate of reliability.

Using quantitative analysis materials defined for XRFWIN, it is also possible to perform quantitative analysis of the qualitative scan.

Quantitative Analysis

Automatic quantitative analysis is performed with the XRFWIN material. The material includes the analytes to be analysed for, known constituents, a list of standards for calibration and instrument drift correction, and the matrix correction method to be used. As with all other features of XRFWIN, instrument-dependent settings are fully integrated into analyte settings of the material user interface.

Figure 2.4. The XRFWIN Material. A variety of matrix correction methods are available, including the fundamental parameters method.

Whatever matrix correction method is utilised, a comprehensive set of tools are provided for calibrating the data reduction method. This includes tools for selecting and excluding standards from calibration, and graphing tools to ascertain validity of the calibration.

Figure 2.5. Instrument response plot of the fundamental parameters method

Results are displayed in a comprehensive list of tables as the data is acquired. Full cutting, copying, pasting, printing, and exporting functions are available. You can also edit the material used to acquire the data, particularly settings related to matrix corrections in the specimen. Any changes to analysis options will result in the affected quantitative results being recalculated.

Figure 2.6. Quantitative analysis results in XRFWIN. Also shown is a user-defined annotation note. Full annotation capability is available in all documents of XRFWIN.

Quantitative results for one spectrometer can be observed in XRFWIN configured for another spectrometer. A material configured for one spectrometer can be easily reconfigured for another spectrometer machine or model allowing easy exchange of data and analysis procedures between spectrometer installations.

Tube Spectrum Generation Tool

Accompanying the fundamental parameters algorithm of XRFWIN is the x-ray tube spectrum generation tool. Using sophisticated models for emission spectra of x-ray tubes, this tool can generate the x-ray radiation spectrum, including background continuum and characteristic lines, from any x-ray tube anode. Account can also be made for the inclusion of filters.

Figure 2.7. Generated x-ray tube spectrum using XRFWIN.

Instrument Drivers and Tools

Software instrument drivers provide full instrument control fully integrated into the XRFWIN user interface. Instrument-dependant settings are defined in the same place other qualitative and quantitative analysis settings are specified.

Figure 2.8. Rigaku S/MAX 3080 instrument-specific settings specified with other analyte settings for quantitative analysis.

In addition to full instrument control, XRFWIN provides a variety of tools for working with the instrument. Specific tools available depend on the instrument, but all WDS spectrometers include a chart recorder useful when aligning analyzing crystals.

Figure 2.9. Chart Recorder tool for Rigaku S/MAX 3080.

In addition, peaks marked in a qualitative scan can be utilised by the Crystal Offset Tool that allows a small analyzing crystal misalignment to be accounted for in software.

Figure 2.10. Crystal offset determination tool

Contact Omni Scientific Instruments, Inc. for details of support provided your spectrometer. In most cases a software driver can be made available on demand for instruments not currently supported.

Figure 2.11. Spectrometer Run Settings dialogue box for the S/MAX 3080. Each sample position can be assigned a qualitative run template, quantitative material, or both.

When performing a run of the spectrometer, the Spectrometer Run Settings dialogue box allows the operator to assign samples to the various sample holder positions and stipulate the analysis to be performed. Each sample can be assigned a different kind of analysis.

Features

The following outline features of XRFWIN for WDS by classification

Overall

  • Runs under Windows 95, 98, NT 4, 2000, ME, and XP operating systems
  • Graphical user interface makes use of program more intuitive
  • Context sensitive help systems allows you to answer questions faster
  • Copy, print, or export to a text file almost any item of quantitative and qualitative analysis
  • Multiple document interface allows more productive use of time

Instrumentation

  • Virtually any WDS spectrometer can be supported using plug-in instrument drivers.
  • Instrument control is achieved from within the software, simplifying instrument management
  • Instrument-dependant settings fully integrated with general analyte and qualitative scan settings, simplifying operation of the spectrometer
  • Chart recorder tool to assist in aligning analyzing crystals
  • Crystal offset tool to correct for residual crystal misalignment
  • Characteristic line tool for quickly locating line angles for a given analyzing crystal
  • Instrument sample changer accurately portrayed in software, simplifying set-up and execution of a run

Qualitative Analysis

  • Qualitative Run Template simplifies execution of repeat qualitative scans
  • Automatic element identification tool
  • Estimate of reliability provided for identified elements
  • Atomic number grid for quick identification of unknown peaks
  • Annotation tool integrated with software simplifying the sharing of information between customers and colleagues
  • Full quantitative analysis of one or more qualitative scans
  • Easily browse characteristic lines of all elements of the periodic table
  • Comprehensive quantitative analysis tool.
  • Powerful graph display allows detailed examination of data
  • Customize graph display settings to suite your environment
  • Full printing, export, and clipboard copying capability

Quantitative Analysis

  • XRFWIN material simplifies management of instrument and data
  • Choose from a variety of matrix correction methods including:
    • Lachance and Traill
    • Lucas-Tooth and Pyne
    • Claisse and Quintin
    • Rasberry and Heinrich
    • Trace analysis by ratios
    • Direct interpolation by polynomials
    • fundamental parameters
  • Material stored with acquired data guarentees accurate reccord of all measurement conditions
  • Edit material and recalculate on the fly any time after acquisition of data
  • Integration of standards in material simplifies management of standards and calibration of matrix correction method
  • Range of analyte concentration validity simplifies detection of poor measurement data
  • Measurement uncertainty provided with all results
  • Smart analyte ordering during acquisition to minimize instrument wear
  • Include any number of materials in a given run of the spectrometer
  • Determine an unmeasured analyte
  • Run calibration standards at any time with the click of a button.
  • Instrument drift corrections obtained from drift standards included in a run or a material log file.
  • Fully-integrated analyzing crystal angle determination tool simplifies setting up of analyte characteristic line angle
  • Accommodation for compounds by specifying analyte stoichiometry
  • Calibration of matrix correction methods simplified by comprehensive graphing interface
  • Accommodation of known constituents such as in flux preparations
  • Intensity and concentration overlap corrections integrated into material
  • Background corrections integrated into material
  • Drift corrections integrated into material
  • Results presented in easy-to-read tables
  • Customize display settings to suite your environment
  • Full printing, copying, and clipboard copying capability
  • Annotation tool integrated with software simplifying the sharing of information between customers and colleagues

Fundamental Parameters

  • True FP algorithm, directly incorporating absorption and enhancement computed from the Sherman equations
  • Automatically compute x-ray tube spectra from the latest sophisticated theoretical tube spectrum models
  • Accommodate use of filters in generated tube spectra
  • Optionally use closest standard to unknown or instrument response curve determined in calibration of material
  • Determine analytes not measured in run of spectrometer
  • Use between one and as many standards as desired
  • In some cases analyze analytes for which no standards are available
  • Utilize standards completely different in composition from the unknown

 

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