BIOVIA MATERIALS STUDIOREFLEX QPADATASHEETBIOVIA Materials Studio Reflex QPA allows you to determine
the relative proportion of different phases, including both
inorganic as well as organic systems, in a mixture based on po
der diffraction data. It is a widely used analytical method forphase characterization in various industries.
Quantitative phase analysis (QPA)1 refers to the determinationof relative amounts of different phases in multi-phase samples.
X-ray powder diffraction is perhaps the most powerful method
ofobtaining quantitative phase information from multicomponent mixtures in the fields of science and engineering
for materials research. It is also an important tool for quality
and process control in the industry. The power of the methodlies in its simplicity and speed. Its applications include thecharacterization of pharmaceuticals, corrosion products,intermetallics, and contaminants, as well as forensic analysis,
mineral assays, and fiber analysis.

WHAT DOES BIOVIA MATERIALS STUDIOREFLEX QPA DO?
BIOVIA Materials Studio Reflex QPA has been developed todetermine the relative amounts of different phases in a mixture
by means of a powder diffraction pattern of the mixture.
In BIOVIA Materials Studio Reflex QPA, the pure component
phases that comprise the mixture may be represented by:
1. Crystal structures (The Rietveld method2,3,4) The experimental
diffraction pattern is characterized as the superpositionof powder diffraction patterns simulated from the crystal
structures of the component phases. Pattern, sample, lattice,and structural parameters for each phase are refinable during
a calculation.

Figure 1: The BIOVIA Materials
Studio user interface displaying
the BIOVIA Materials StudioReflex QPA control panel.

2. Experimental powder diffraction patterns BIOVIA Materials
Studio Reflex QPA supports the use of the standardlessmethod and the internal standard method. For each phase,parameters associated with line shift corrections may berefined. The standardless method5,6 assumes that all thepatterns are recorded under an identical experimental setup.
For the internal standard method7,8, a fixed weight fractionof a standard material is added to all pure component phases
as well as the mixture phase before their powder diffraction
patterns are recorded.
3. A combination of scenarios of 1 and 2 This approach combines
the standardless QPA method using crystal structures asinput (the Rietveld method) with the standardless QPA
method using experimental powder patterns as input.

THE BIOVIA MATERIALS STUDIO ADVANTAGEBIOVIA Materials Studio Reflex QPA is part of BIOVIA Materials
Studio Reflex product, providing a seamless integration withother modules in BIOVIA Materials Studio Reflex (PowderDiffraction, Powder Indexing, and Powder Refinement) andBIOVIA Materials Studio Reflex Plus for a full crystal structure
determination. Experimental powder diffraction patterns arereadily visualized using the BIOVIA Materials Studio Visualizer.
BIOVIA Materials Studio’s integrated model building andediting tools enable you to construct, visualize, and manipulate
molecular fragments in the asymmetric unit of a crystal
structure representing for systems such as drugs, pigments,metal oxides, and zeolites.

Figure 2: A decomposition of input experimental powder
diffraction pattern of the phase mixture in terms of thepatterns of all the individual component phases.

Results generated by BIOVIA Materials Studio Reflex QPA canbe analyzed using BIOVIA Materials Studio’s spreadsheet-likestudy table environment. The study table provides an easy
association of the crystal structure or experimental powder
diffraction pattern for each pure component phase with its
estimated contribution in the mixture phase (e.g. integrated
intensity, intensity fraction, weight fraction). It also offers
powerful sorting and plotting functionality. Chart documents
containing the decomposition of the input easy incorporation
into documents created by standard word processor,
spreadsheet, and presentation packages. In addition, highquality images can be easily produced.
Structural information, diffraction data, and chart documents
can be readily exported to and imported from other PC
applicationsallowing easy sharing of the results with colleagues
and an easy incorporation into documents created by standard
word processor, spreadsheet, and presentation packages. Inaddition, high quality images can be easily produced.

FEATURES
Setup• The initial crystal structures can easily be imported fromother sources or created using the Crystal Builder within theBIOVIA Materials Studio Visualizer.
• Read in a variety of diffractometer file formats, including
3CAM, Bruker, Galactic SPC, GSAS raw, ICDD PD3, ILL,JCAMP, PAnalytical XRDML, Philips, Scintag, and Stoe.
• Allows for different radiation sources with multiple
wavelengths and user-defined polarization.
• Ability to pre-process experimental data, for example via
background subtractions, data smoothing, scaling, and Ka2stripping.
• No limit on the number of pure component phases.
• Crystal structures or experimental powder diffraction patterns
for the pure component phases are stored in a spreadsheetlike study table.
• Multiple default settings allow for simple operations, oradvanced users can adjust individual simulation parameters
as necessary.
• For pure component phases represented by crystal structures,
pattern, lattice, sample, and structural parameters arerefinable.
• For the pattern parameters, a versatile range of peak profiles
is provided, including Gaussian, Lorentz, Mod. Lorentz#1,Mod.
• Lorentz#2, Psedu-Voigt, Person VII, Thompson-Cox-Hasting,• David-Voigt and Tomandl pseudo-Voigt. Choice of asymmetry
correction consists of Rietveld, Howard, Berar-Baldinozzi,
and Finger-Cox-Jephcoat. For the sample parameters, sample
and instrument broadening effects are simulated. Isotropic
and anisotropic temperature factors can be accounted for,as well as the effects of preferred orientation. The structuralparameters include rotational, translational, and torsional
degrees of freedom for any molecular fragment in the unit cell.
• For pure component phases represented by experimental
powder diffraction patterns, parameters associated with line
shift corrections may be refined.
• Ability to propagate the refinement settings from one purephase component document to any or all of the others in theinput study table.
• The background contribution of the mixture experimental
powder diffraction pattern can be fitted as part of a QPA
calculation.

CALCULATION FEATURES• Ability to treat both organic and inorganic systems.
• Pure component phases can be represented by (1) crystal
structures, (2) experimental powder diffraction patterns, or(3) the mixture of (1) and (2).
• Ability to determine the scaling factor required for normalizing
the powder diffraction patterns with respect to the internalstandard.
• Full refinement calculates the relative contents of a numberof specified pure phases in a given mixture from the powder
diffraction pattern of the mixture, performing a Rietveld
refinement of the input parameters through a specified
number of iterations and obtaining the weight fraction foreach component phase.
• Refine weights calculates the relative contents of a numberof specified pure phases in a given mixture from the powder
diffraction pattern of the mixture, but does not refine any of
the input parameters. The effect is the same as performing
a full refinement calculation with all the refinement options
turned off.
• Calculate integrated intensity, intensity fraction, and weightfaction for each component phase.

Running Jobs
• All BIOVIA Materials Studio Reflex QPA jobs are run in thebackground freeing up the BIOVIA Materials Studio client forother research.
• All BIOVIA Materials Studio Reflex QPA jobs can be submitted
to local or remote compute servers.

Results• Calculated integrated intensity, intensity faction, and weightfaction for each component phase as well as a chart document
containing the calculated powder diffraction patterns for thepure phases and its estimated contributions to the mixture
pattern are stored in a study table.
• Parameter settings are automatically saved for eachsimulation.

Analysis• Analysis is carried out with the help of spreadsheet-likestudy tables.
• Each atomic structures or experimental powder diffraction
patterns for any given pure component phase is embeddedin the study table, allowing for independent viewing using
the 3D Viewer tools in the BIOVIA Materials Studio Visualizer.
• Chart documents showing the contribution of each potential
phase to the experimental mixture pattern can be analyzed
with the Chart Viewer tools in the BIOVIA Materials StudioVisualizer.
• A user specified subset can be filtered out from a study table
into a new table.
• Flexible graph plotting enables plotting properties against
each other, and plotting to a selected subset.
• All or part of a study table can be copied and pasted intoMicrosoft Excel® and Microsoft Word®.
• Structures and chart documents can be exported to bitmap
files, and also be printed on grayscale or color PostScript
printers.

SYSTEM DETAILS
Operated through the BIOVIA Materials Studio Visualizer onWindows® 2000 and XP, BIOVIA Materials Studio Reflex QPA
calculations can be executed on Windows® 2000, Windows
2003 Server, Windows XP, SGI IRIX, Red Hat Linux (Intel IA32,EM64T, and compatibles), and SuSe Linux (Intel IA32, EM64T,and compatibles) operating systems.
To learn more about BIOVIA Materials Studio, go toaccelrys.com/materials-studio

REFERENCES:©2014 Dassault Systèmes. All rights reserved. 3DEXPERIENCE, the Compass icon and the 3DS logo, CATIA, SOLIDWORKS, ENOVIA, DELMIA, SIMULIA, GEOVIA, EXALEAD, 3D VIA, BIOVIA and NETVIBES are commercial trademarks
or registered trademarks of Dassault Systèmes or its subsidiaries in the U.S. and/or other countries. All other trademarks are owned by their respective owners. Use of any Dassault Systèmes or its subsidiaries trademarks is subject to their express written approval.

1. Stephenson, G. A., Forbes, R. A., and Reutzel-Edens, S. M. Adv. Drug Deliv. Rev. 48, 67-90 (2001).
2. .Rietveld, H.M., J. Appl. Cryst, 2, 65-71, (1969).
3. Hill, R. J. and Howard, C. J., J. Appl. Cryst. 20, 467-474, (1987)
4. Bish, D. L. and Howard, S. A., J. Appl. Cryst. 21, 86-91, (1988).
5. Alexander, L and Klug, H. P., Powder Diffr, 4, 66-69 (1989).
6. Gilmore, C. J., Barr, G., and Paisley, J., J. Appl Cryst. 37, 231-242 (2004).
7. Smith, D. K., Johnson, G. G. Jr, and Scheible, A., Powder Diffr. 2, 73-77 (1987).
8. Bish, D. L. and Chipera, S. J., J. Appl. Cryst., 35, 744-749 (2002).

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