WinXRD - spekom

elemental
analysis
WinXRD
High Performance Powder
X-Ray Diffraction Software
WinXRD is a complete package
for data acquisition and data
evaluation: this software ensures
the high performance of the ARL
X’TRA powder X-ray diffraction
system from Thermo Electron
Corporation, thanks to superior
interface flexibility and a UML
open platform design for all your
needs!
Product Specifications
Audit trail
Help online
Uncompromised user-friendliness
and accuracy
Faced with diverse requests to understand
material properties, X-ray powder diffraction
systems must be flexible, accurate and easy
to use. Having a powerful powder X-ray
diffraction system not only requires a high
performance instrument (i.e. flexible
goniometer, high intensity and resolution,
modular sample design and unique
detection system) but also a well-defined
and structured software.
WinXRD software provides easy
configuration access, flexible system
management and various measurement
strategies thanks to numerous data
collection functionalities and accurate data
analyses.
WinXRD is based on Windows ® NT
platform and specifically designed to work
under Microsoft Windows ® XP.
This software works in two modes; the
on line mode (with instrument) for data
collection and data analysis, and the off-line
one (without instrument) mainly for data
analysis.
This comprehensive software package
is fully integrated and facilitates a smooth
progression from data collection through
analysis and report writing.
Full batch processing of multiple
hardware and analysis applications allows
printer and plotting operations.
Data can be handled with convenience
and efficiency thanks to audit trails (daily
summary of tasks in log file), user access
controls and export functions.
WinXRD offers a complete and detailed
online Help not only for simple software
operation instructions but also to learn more
about the diffraction technique.
Analyze • Detect
• Measure • Control

Product Specifications
WinXRD and instrument set-up
High accessibility of attachments through
WinXRD allows you to exactly match your
needs due to large choice of hardware
options:
• Goniometer
• Tube
• Detector
• Sample stage
• Environment
Each attachment gets pre-defined
parameters (tube power, stand-by
conditions, slit aperture, max. temperature,
etc.) to allow independent management and
provide quick and easy use for all operators.
Moreover smart management of
attachment size using the software ensures
the validity of measurements in angular
range; no human control is necessary.
Pre-defined parameters for hardware
Hardware configuration can be
password protected thanks to XRD
administrator identification.
The detector energy window is not only
predefined for quick change from Kα to Kβ
but can also be accurately adjusted and
modified by the user allowing an
optimization of data quality.
Generator stability, voltage and current
ramps are controlled via the software
thanks to regular checks for overload.
WinXRD and diffractometer
management
GUI interface - Optic
An integrated control system handles all
hardware adjustments through screen
menus. For this purpose, a new graphic
interface (GUI) has been developed for more
comprehensive parameter displays and
adjustments.
Goniometers - 2Θ, 1/2 circle and
azimuth scanner - win in accuracy thanks to
a real time management of motion and zero
check process. There is an automatic
calibration with a check of all axes states.
The axis motion also has real time
monitoring.
There is nothing easier than optic
change due to an independent management
of mechanical offset via WinXRD. Moreover
WinXRD allows a real time adjustment of
slit aperture to choose the right constant or
variable irradiated length depending on your
sample type and size.
Atmosphere, pressure and relative
humidity can be set whereas adjustment of
temperature can be done in real time thanks
to a new display.
Due to tuneable wavelength,
measurement in Kβ, a pure monochromatic
wavelength via WinXRD, is the simplest
method that you can find (no need for a
complex optic such as a monochromator).
1
Transmission work will depend on attachments.
WinXRD for data collection
Flexibility improves management of the job
file; two modes of data collection are
available: one (fully automatic mode)
warrants the uniqueness of file name. The
other (semi-automatic mode) allows scan
iteration and is a perfect solution to acquire
data at different temperatures.
WinXRD offers the possibility to
perform different types of measurements or
job in the same batch:
• Symmetric Θ:Θ normal scan
• Asymmetric Θ scan (e.g. grazing angle)
• ω scan (e.g. rocking scan)
• Multi-axis scan (e.g. pole figure scan;
systems with more than two axes: 1/2
circle, azimuth stage).
These scans or jobs can be set as a
single 2Θ range or multiple 2Θ ranges in
step or continuous mode, for reflection or
transmission 1 works.
A real time display function allows a
quick way of comparing a scan with an
already acquired scan and/or PDF file in
order to control sample quality.
The environment is also controlled via
the software; in one job, the user can set
atmosphere, pressure, humidity, and change
temperature conditions (temperature
accuracy, temperature cycle, etc.). The
integration of high or low temperature in
data collection process offers the possibility
to run automatic acquisition and to display
the programmed temperature cycle with
corresponding measured point.
Properties of yours jobs are unique
which is why these properties are saved
and linked to each job - such as measured
sample, sample position (12 sample
changer), specimen position (χ, φ), used
wavelength, environment, optic type, slit
type, etc.
Generator regulation
Tuneable wavelength
Measurement types

Environment control
WinXRD for data analysis
The data analysis software has an
imaginative icon display with an automatic
turning on of icons following step by step
data treatment; it includes various
analytical features like:
• Basic data treatment (background
subtraction, smoothing, peak extraction,
profile fitting, etc..)
• Search-match routine using the ICDD or
user database
• Quantitative phase analysis
• Crystallite size determination
• Percent crystallinity estimation
• Crystallographic analysis (indexing and
unit cell refinement)
• 2D and 3D graphic display for multigraph
analysis
• Texture analysis with 2D and 3D
polefigure display
• Correction to a pattern based on internal
standard file
The analytical algorithms include:
Periodic table filter
→ Data reduction
• Auto/manual operation and/or Kα2
stripping, absorption correction, constant
beam area conversion, for background
correction with noise cancellation by Fast
Fourier Transform or Box Car Smoothing
• Several peak finding routines such as
Digital Filtering or Profile Fitting methods
to provide peak location and intensity
• Accurate profile fitting methods and peak
separation to define FWMH, position,
intensity and area of each highly
overlapped peaks
• Peak Editor functions to manually
insert/delete peak, to edit peak
parameters or lattice parameters
enhancing data file integrity
→ Qualitative analysis
• Highly selective search/match based on
your own database
• Creation of user database via user card
generation (based on peak file) thanks to
card manager tool
• Standard and fuzzy logic search with
periodic table filter and search logic filter
→ Pole figure display
• 3D display with background correction
and with texture correction
• Different types of projection with
stereographic and equal area
• An Automatic conversion for grazing
angle measurement
Pole figure viewer
Profile Fitting Display Kα
Profile Fitting Display Kβ

Product Specifications
→ Indexing and lattice refinement:
there is an automatic calculation of crystal
system, lattice parameter and Miller indices
based only on experimental peak file and
thanks to:
• Auto-indexing Treor and Manual hkl
indexing
• Lattice refinement with or without
assigned hkl
→ Export flexibility:
Export function of Thermo XRD raw data
format to a variety of ASCII formats allows
data exploitation with other specific
programs (GSAS TM , BEARTEX TM , PopLa TM ,
SIROQUANT TM , etc.)
→ High quality of graphics display
makes sense for interpretation and
presentation of data with:
• Peak annotation (intensity, 2Θ position,
d-spacings) from raw data
• Accurate peak positioning (inserting and
dragging function to adjust peak
position), background subtraction.
→ Multi-graph display tool is well
suited for 3D displaying of multiple
data files:
• A well thought tool for temperature
• Pre-defined variables but user can edit its
own variables
• Zoom, rotation, cursor to determine peak
position, intensity etc..
Multi-graph display
Advanced data analysis with
third party software
→ SIROQUANT TM
Based on Rietveld method, SIROQUANT has
been designed for standard-less quantitative
analysis
• Calculation of a theoretical XRD profile to
fit it to the measured pattern by
refinement of the Rietveld parameters
• Correction for the effects of particle size
and absorption contrast
• Optional internal standard addition (spike)
to calculate amorphous content
→ Advanced Search/Match
identification thanks to DDview and
SIeve software based on PDF2 or
PDF4 databases
• Standard and fuzzy logic search with
periodic table filter and search logic filter
• Clear display of results
• Semi quantitative analysis based on RIR
value
→ Automated Quantitative analyses
• Set batch job settings: angular range,
speed, optic, calibration curve…
• Automatic saving and printing of the
quantitative results
Rietveld quantification
Advanced Search/Match
©2005 Thermo Electron Corporation. Windows is a registered trademark of Microsoft Corp. SIROQUANT is a registered trademark of Sietronics Pty Ltd.
DDView and SIeve is a registered trademark of the International Centre for Diffraction Data. GSAS is Copyright, 1984-2001, The Regents of the University of
California. BEARTEX is a trademark of University at California, Berkeley CA 94720. PopLa is a trademark of Los Alamos National Laboratory. All other
trademarks are the property of Thermo Electron Corporation and its subsidiaries. Specifications, terms and pricing are subject to change. Not all products are
available in all countries. Please consult your local sales representative for details.
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