Data Mining Tools

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Data Mining
What?
From Webopedia:
A class of database applications that look for hidden patterns in a
group of data that can be used to predict future behavior. The term is
commonly misused to describe software that presents data in new
ways.
True data mining software doesn't just change the presentation,
but actually discovers previously unknown relationships among the
data.
From Wikipedia:
Data mining has been defined as "the nontrivial extraction of implicit,
previously unknown, and potentially useful information from data"
and "the science of extracting useful information from large data sets
or databases".
Data Mining
Why?
The owder !iffraction "ile #!"$ contains
diffraction, crystallographic, bibliographic, and
physical property information on %&&',''' uni(ue
entries. This is the world)s largest collection of
structural and physical property information on
solid states materials.
!ata mining can help scientist discover new
information on how materials work.
Data Mining
How?
The owder !iffraction "ile allows users to
search by *+ different search mechanisms and
then display data using ,, fields.
The fields and display searches can be
combined and sorted - providing almost
limitless data mining combinations.
!ata can be graphed in xy plots or histograms.
.ultiple cards or diffraction patterns can be
displayed simultaneously.
Data Mining
This is the diffraction pattern taken from a specimen of a catalytic
converter. /n this tutorial, this pattern will be extensively analy0ed.
"rom this diffraction pattern you can identify the bulk composition
and (uantitate the results using modern 12ray analysis techni(ues.
3sing data mining of the !"2* database, you can determine solid
solution doping, the temperature of synthesis for the part, and make
reasonable assumptions about the identity and concentration of
low concentration catalysts present in the specimen.
"rom the above data, you can find applicable patents on the /nternet
that align with the data and describe the manufacture of the part.
4verall data mining leads to a reasonable hypothesis for the
fabrication of the component and its exact composition that could be
verified, if re(uired, with further experimentation.
Example
!ata were collected on a commercial catalytic converter.
5ery little information is known about the specimen.
The se(uence is
hase identification
6uantitation
3nit cell refinement
then
!ata mining based on the above
experimentally defined parameters
The next few slides outline the se(uence of events re(uired to
solve the problem. "or step2by2step procedures see the tutorials
on 7/eve8
Identify
Cordierite
Auto Catalyst
Raw Data
Identify Tetragonally Stabilized Zirconia
~ 100 A Crystallites
Identify the size through
zirconia pattern simulations
25 A
Experimental
1 A
25 A
1 A
75% Cordierite, 25% Stabilized Zirconia
!"eri#entally $efined Cell %ara#eters
Rietveld Analysis
This analysis used A!alyti"al HighS"ore lus
#or the Rietveld re$nement
Data Mining
9
Sear"h all %r&' stru"ture
9
Sear"h tetragonal spa"e groups
9
Analy(e )y "omposition* redu"ed "ell
parameters and redu"ed "ell volume
lot your data+ ,!ew #eature in '--.+/
Point and Click!
Tetragonal %ir"onia0s
123. Determinations
lot o# Redu"ed 4ell a vs Redu"ed
4ell "
Author! Crystal
Reduced Cells
Atomic
"arameters
and symmetry
Editor#s comments
Indexed pattern
Data in the PDF Entries
Use editors comments to interpret the data!
$est matches with cell dimensions
% Ce &ta'ilized (irconia
% (r)2 made at 12 *
(r)2
+o doping
Increase w,-emperature
1,1 Ce,(r
.igh "ressure
2%/ 0"a
(irconia
Refined
Unit Cell
4e doped %ir"onia
2- Determinations
1%2 wt1
23 wt1
Experimental Data
Cordiertie (r)2
Additional &mall "hases
Re4uires
% $etter Data or
% &pecimen .istory or
% Elemental Analysis
Deduction
5/1 Rh)2 6'lac7 pattern in a'o8e simulation9
on a Ce doped tetragonally sta'ilized (r)2 washcoat
used with a cordierite honeycom' su'strate
&u'strate is large crystallite size! washcoat is small crystallite size
Consistent with :RD data! 'ut also consistent with patent
literature researched on the Internet
:xperimental !ata
;2hase 7imulation
A supported catalyst useful in the present in8ention was prepared as follows;
)nto a 2 cells,in2 6<2 cells,cm29 cordeirite honeycom' monolith! is
deposited a catalyst washcoat underlayer of a slurry of a mixture of alumina!
ceria and zirconia to gi8e a total deposit of 2= )g,in/ 6=12g,cm/9=
-he resulting monolith is fired for 1 hour in air at 5>C= A first catalyst
layer is deposited onto the monolith 'y impregnating the washcoated
monolith with a mixed solution of tetramine platinum dichloride and
'arium acetate! to yield an intimate mixture of platinum and 'arium=
-he 'arium acetate is deposited at a loading of ?g,ft/ of $a 62?g,litre9
and the platinum is deposited at a loading of 1g,ft /of "t 6/=5g,litre9=
-he monolith is fired again under the same conditions= A second
washcoat layer is then deposited to yield a deposit of 1= )g,in/
6=<g,cm/9 of ceria%sta'ilized zirconia 6111 Ce2!?@1 (r)29
in admixture with a solution of rhodium nitrate! to yield a deposit
of <g,ft/ 6=21 g,litre9 of Rh in the second washcoat layer=
-he treated monolith is fired again under the same conditions and then
a second impregnation is carried out using cerium acetate solution to
deposit 2g,ft/ 612g,litre9 of Ce= -he monolith is fired again under the
same conditions
World Intelle"tual roperty
&rgani(ation
Result o# an Internet Sear"h
4on"lusions
9 The 5RD pattern dire"tly yields the identi$"ation o# "ordierite and
(ir"onia and their respe"tive "rystallite si(es #rom an analysis o#
pea6 lo"ations and pro$les7
9 Rietveld re$nement provides a 8uantitative analysis and re$ned
"ell parameters whi"h results in the identi$"ation o# 4e doping in
the (ir"onia unit "ell7
9 Data mining results in a "on"entration #or the (ir"onia doping and a
synthesis temperature #or the "ordierite and (ir"onia )y re#eren"es
to the 6nown literature data in D9:;<7
9 The a)ove data "an )e used on a sear"h on the internet* whi"h
identi$es "atalyti" "onverters having these "omponents
9 4onverter patents indi"ate that Rh* t and d are li6ely "atalysts7
Rh&' does $t as a minor ,=3>/ phase* other oxides are possi)le
)ut are heavily overlapped with the (ir"onia pattern7
?ased on the a)ove* additional analyses should )e a)le to "on$rm the
synthesis route and other phases present in the spe"imen7
Than6 you #or viewing
our tutorial7 Additional
tutorials are availa)le at
the I4DD we) site
,www7i"dd7"om/7
International 4entre #or Di@ra"tion Data
2' 4ampus ?oulevard
!ewtown S8uare* A 2A-.3
honeB C2-73'D7AE2;
9axB C2-73'D7AE'3