User Manual

MATCH!
User Manual

Version 1.2
 Dr. Holger Putz

User Manual
Intel, Pentium and Pentium II are (registered) trademarks of Intel Corp., Santa Clara, CA, USA.
AMD and Athlon are registered trademarks of AMD Corp., Sunnyvale, CA, USA.
Windows and Windows NT are registered trademarks of the Microsoft Corp., Redmond, WA, USA.

Copyright c 2004 by CRYSTAL IMPACT

Dr. K. Brandenburg & Dr. H. Putz GbR
Postfach 12 51
D-53002 Bonn
Germany
E-mail: [email protected]
World Wide Web: http://www.crystalimpact.com
Contents

Recommendations for Reading 1

Basics 2
Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2
Installation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3

Reference Pattern Database 4

Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4
Database Indexation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4
Updating the PDF Database . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
Start using the PDF Database . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
Stop using the PDF Database . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
User Database . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14

Tutorial 26
Session 1: Let’s Start Easy . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26
Session 2: Database Retrieval . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
Session 3: Multiple Phases . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40
Session 4: Real Life . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 46
Session 5: Automatic Phase Identification . . . . . . . . . . . . . . . . . . . . . . . . . . 55

Tips & Tricks 57

Questbox Handling . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 57
Where to get Help . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 57
Uninstalling . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 57

Frequently Asked Questions (FAQ) 58

Support 59

License 60
License Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60
License Agreement . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60
Grant of License . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60
Restrictions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60
Copyright . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 61
Limited Warranty . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 61
Limitation of Remedies and Liability . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 61

Index 62
 Recommendations for Reading 1

Recommendations for Reading

Like most other people, we do not really enjoy reading the manual of a software. Instead, we would
rather like to get things running straight away and use the software guided by intuition. However,
while this works nicely for simple phase identification ”problems” like the first tutorial session, we
do not recommend this method for more complex tasks. Guided only by intuition, you will most
probably miss important features of M ATCH ! which might be helpful in these cases!
Here are our recommendations:

1. Do not read this manual during a busy day between several phone calls, meetings and fre-
quently interrupting colleagues. Instead, you should reserve some time later on when you are
on your own.
2. First of all, you should probably install M ATCH ! so that the required indexing of the powder
pattern reference database (which is a little bit time-consuming) can be performed while you
are reading. Make sure that you have your reference pattern database (e.g. ICDD PDF-2 or
PDF-4) available, then install M ATCH ! as described on page 3.
3. When the indexation process is running, leave the computer on your desk and have a seat in
an armchair with a nice hot cup of tea.
4. Read the chapter ”Tutorial” starting on page 26 to get an impression of the most important
features of the software along with their usage.
5. When you have finished this chapter, return to your computer. Afterwards, work through the
tutorial sessions again, now really practising the instructions given in the text.
6. Finally, you should try to ”play around” with the software as you like, probably trying some
examples from your own research activities.
7. In addition to the tutorial sessions present in this manual, we strongly recommend to use
M ATCH !’s very detailed online help1 for reference purposes. The online help system can be
used in a variety of different ways:
• continuous ”in-depth” reading guided by the links (starting e.g. at the ”Welcome” page)
• context sensitive
• index based
• searching for arbitrary keywords (free-text searching)

1 The online help can generally be opened by pressing the F1 button on your keyboard.
2 Software Description

Basics

Overview

M ATCH ! is an easy-to-use software for phase identification from X-ray powder diffraction data,
which has become a daily task in material scientists work. Typically, an identification of the phases
present in an unknown sample/powder proceeds as follows:

1. The X-ray diffraction pattern of the unknown sample is measured with highest possible ac-
curacy and signal/noise ratio. The result is a file containing intensity vs. 2theta data (the
so-called ”raw data”), sometimes also including experimental conditions.
2. This diffraction data file is now imported into the search-match software.
3. As the diffraction data generally are raw (profile) data, the so-called ”raw data processing” has
to be carried out. This includes stripping of the alpha-2-radiation (if present), data smoothing,
background subtraction, peak searching and correction for errors. The goal is to obtain a list of
peaks (2theta and intensity values) with highest possible precision. It is extremely important
that this step is performed as accurate as possible in order to obtain reasonable results in the
search-match process later on!
4. If additional information is available about your sample (like chemical class, composition,
density, color etc.), you should use it as restraints for the search-match calculation.
5. Once the list of peaks is available, the actual search-match process can be performed: The
software compares each diffraction pattern in the reference pattern database to the pattern of
the unknown sample. It calculates a numerical value indicating the degree of the agreement,
the so-called ”figure-of-merit” (FoM).

6. When the search-match has been finished, the entries are ranked according to their FoM val-
ues. The entries with the highest FoM are the ones which are most likely to be present in the
sample. The ranked list of entries is then presented to the user.
7. The user analyzes the entries at the top of the list and selects those are most likely to be present
in the sample (”matching entries/phases”).
8. Finally, there should be a Rietveld refinement of the phases selected as ”matching” against
the original raw (profile) data. A successful refinement is generally taken as the proof that the
phase identification is correct and complete.

You will learn in the tutorial sessions later on how to carry out these steps (in fact steps two to seven)
using M ATCH !.
Paragraphs which are formatted like this one provide further details and/or additional information
in the current context. You might skip these paragraphs if you have little time or do not want to
go too much into detail at the moment.
However, it is especially this information which will give you a deeper understanding of the
underlying concepts, thus enabling you to successfully explore M ATCH ! on your own later on.
Hence, if you cannot work through these ”info” paragraphs right now, we recommend to at least
reserve some time later on and work through the tutorial sessions again, now including these
paragraphs.
 Software Description 3

Installation

Before you install M ATCH !, you should check the following

Minimum system requirements:

• Personal Computer with Microsoft Windows 98, ME, NT 4.0, 2000 or XP operating system

• Reference pattern database (ICDD PDF-2 or PDF-4 and/or own powder diffraction patterns)
• Microsoft Internet Explorer 5.01 or higher
• 64 megabytes of RAM (128 megabytes recommended)
• Hard disk with minimum 100 MB of free disk space (PDF-4: 400 MB)
• Graphics resolution of 1024 x 768 pixels with 32,768 colors (”High Color”)

You might also want to read the license agreement conditions on page 60 to which you have to agree
before installing the software.
Please insert the M ATCH ! CD into your CD-ROM-drive and wait a few seconds; an installation
selection program will start automatically. If the selection program does not start automatically,
please run ”autostart.exe” in the main directory of the CD-ROM.
Afterwards, please click on the button with the M ATCH ! logo next to ”Install Match!”. The actual
M ATCH ! installation program will start and lead you through the setup process. Simply follow the
instructions on the screen. Please note the terms of the ”End User License Agreement”, which will
appear in the second dialog box!
Once the installation has been completed successfully, the only thing remaining to do before M ATCH !
actually can be used is the indexation of the reference pattern database. You will learn how to do
this in the next chapter ”Reference Pattern Database”.
4 Reference Pattern Database

Reference Pattern Database

Overview

The phase identification concept described in the previous section requires the presence of a database
containing powder diffraction patterns of known compounds (the so-called ”reference pattern data-
base”). Currently, there is only one pattern database available on the market, the so-called ”PDF”
database provided by ICDD2 . This database is available in two different formats (called PDF-2 and
PDF-4); you can use either format with M ATCH !.
However, most users also have diffraction patterns of own compounds which are not (yet) present
in the PDF database. Hence, it is desirable to use these patterns in phase identification in addition
to the PDF patterns. This can be achieved using the so-called ”user database” (p. 14): You can
import your own diffraction data into M ATCH ! using the so-called ”User Database Manager”. In
some (rare) cases where there are enough own reference patterns available, it might even be possible
to completely omit the PDF database and apply only the user database. M ATCH ! is able to do so;
however, we strongly recommend to also use the PDF: You should always keep in mind that there
may be unforeseen phases in your samples, in which case it is extremely useful to have a large pattern
database in the background in which even diffraction patterns of ”strange” phases are present.
For phase identification as well as database retrieval, both the PDF and the user database are handled
like a single large database. However, technically the databases of course remain separate; your PDF
database is not changed by M ATCH ! in any way. The integrated handling of PDF and user database
patterns is achieved by using combined index files which have to be created once before M ATCH !
actually can be used (see below).

Database Indexation

In addition to the original reference pattern database files (PDF and/or user database), M ATCH !
requires the presence of so-called ”index files”. These files contain sorted extracts of the original
data, thus enabling a much faster processing of diffraction pattern comparison and database retrieval
tasks. Only a single set of index files is present; if you use both the PDF and a user database, extracts
of their data will be united in the index files. Of course, the content of the original databases (PDF
and/or user database) is not affected in any way during the indexation!
The index files are created automatically when you execute M ATCH ! for the first time. Due to the
large amount of data which have to be read and sorted3 , the creation of index files is a rather time
consuming process. The actual time required strongly depends both on the number of entries in the
considered reference databases as well as on the computing power of your PC. It may vary from
several minutes to an hour or even longer. Fortunately, this procedure only has to be carried out
once; however, it has to be repeated each time you install a PDF update or change the user database
(e.g. by adding new entries).
Please note:

• If you would like to use the PDF-4 database, please execute the corresponding front-end
software at least once before performing the database indexation. You can start the PDF-4
front-end by clicking the Windows ”Start” button, selecting the ”ICDD PDF-4 Full File...”
folder (or similar) of the ”Programs” branch, and finally clicking on ”PDF-4 Full File...” (or
similar).

• On Windows NT, 2000 or XP systems, administrator rights are required in order to be able
to change the user database and also to perform the database indexation !

Let’s now get things running: Please check that you have your ICDD PDF-2/4 database and/or your
2 International Centre for Diffraction Data, 12 Campus Boulevard, Newtown Square, PA 19073-3273, U.S.A. Phone: +1-

610-325-9814; Fax: +1-610-325-9823; E-mail: [email protected], Internet: www.icdd.com

3 The 2003 release of the PDF contains more than 150,000 entries !
 Reference Pattern Database 5

own diffraction data4 available on your PC, then execute M ATCH ! by pressing the Windows ”Start”
button, selecting the ”Match!” folder of the ”Programs” branch, and finally clicking on ”Match!”. A
so-called ”splash screen” displaying your licence data will be shown for a few seconds. Afterwards,
M ATCH ! checks if all required files (such as index files and reference databases) are present. If
M ATCH ! is executed for the first time, this check will of course ”fail”, since there is no information
about any reference pattern database available yet. Hence, M ATCH ! will display the so-called
”Database selection” dialog in which you can select which reference pattern database(s) you would
like to use5 (Fig. 1).

Fig. 1: This dialog is displayed when M ATCH ! needs to know which reference database(s) shall
be used. Once the database indexation has been performed, this message won’t be displayed again
when you start M ATCH ! the next time.

In this window, you have to select your desired reference pattern database(s). Depending on your
selection, the further steps are different, so we will describe them in three different subsections ”PDF
Only” (p. 5), ”PDF and User Data” (p. 7), and ”User Data Only” (p. 10). Please proceed to the
subsection which matches your requirements.
If you use the PDF-4, it is extremely important that you have executed the corresponding front-
end software at least once before performing the database indexation! You can start the PDF-4
front-end by clicking the Windows ”Start” button, selecting the ”ICDD PDF-4 Full File...” folder (or
similar) of the ”Programs” branch, and finally clicking on ”PDF-4 Full File...” (or similar). Once the
front-end software is running, you should retrieve and display a PDF card. When these steps have
been accomplished, you should close the PDF-4 front-end before continuing.
There are several reasons why executing the front-end at least once is necessary: For one, this
helps to check whether the install has been successful. If the front-end does not come up or if
you cannot retrieve a PDF card, you know that there is a problem. In addition, you can see the
license screen so you are aware of the time remaining on your temporary or full license. Finally,
there are some internal links to the directory where the PDF-4 has actually been installed which
have to be updated before the database can be accessed from external programs like M ATCH !.

PDF Only

Please make sure that only the box before ”ICDD PDF” is checked in the database selection dialog
(Fig. 1), then select the PDF version you would like to use (PDF-2 or PDF-4)6 . Afterwards, please
click ”Ok”. M ATCH ! will display a warning that the subsequent database indexation may take some
time (Fig. 2). Please acknowledge by clicking ”Yes” in order to proceed7 .

4 Your diffraction data generally have to be present as peak files in a supported format (Stoe *.pks, Philips/PANalytical

*.udi, two-column file *.dif). Besides this, you can directly import or add your colleagues M ATCH ! user databases (*.mtu).
In addition, M ATCH ! is also able to calculate diffraction patterns for crystal structure data given as CIF-files. Later on when
M ATCH ! is up and running, you will finally also be able to transfer peak data created or edited in the main window directly
into the user database.
5 You can change your reference database also later on. Of course, this will require a new database indexation.
6 Please note that the setting of the PDF-4 and PDF-2 radio buttons can only be changed if at least one valid PDF-4 product

is installed on your PC!

7 If you would like to perform the indexation procedure later on, please click ”No”. A message window indicating that

M ATCH ! will try to start the procedure again next time will be displayed; afterwards, the program will close.
6 Reference Pattern Database

Fig. 2: This warning is displayed since the subsequent database indexation may take some time and
allocate a lot of computer resources (especially processor and memory).

PDF-4 If you use the PDF-4 and there is more than a single PDF-4 product with a valid licence
installed on your PC, a dialog will be displayed in which you have to select the PDF-4 product you
would like to use with M ATCH ! (Fig. 3). Simply click on the corresponding product line and press
”OK”.

Fig. 3: If you use the PDF-4 and there is more than a single valid PDF-4 product installed on your
PC, this dialog will be displayed in which you have to select the PDF-4 product you would like to
use with MATCH!.

PDF-2 If you use the PDF-2, M ATCH ! needs to learn about the position (directory) in which it
is stored. If you have not yet used a PDF-2 database with M ATCH ! so far, there are two options:
M ATCH ! can either search your computer for the most recent PDF-2 database (file ”pdf2.dat”)
automatically (option ”Automatic search for PDF-2”), or allow the user to select the file pdf2.dat
manually (Fig. 4).

Fig. 4: You can either let M ATCH ! search for your PDF-2 database automatically, or select the file
manually.

We will use the ”automatic” option here, however, the manual selection of the file pdf2.dat is also
straight forward; it should be used if the automatic search fails e.g. due to some special circum-
stances in your computer environment. Please make sure that ”Automatic search for PDF-2” is
selected as in Fig. 4, then press ”Ok”. While M ATCH ! is searching for your PDF-2 database, a
corresponding message window is displayed.
Once the PDF-2/-4 database has been defined, the actual indexation will start automatically, indi-
cated by the progress window (Fig. 5). The procedure may take between a few minutes to an hour or
even more, depending especially on the drive access and processing speed of your computer as well
as the number of entries. When the indexation has been finished successfully, the message shown in
 Reference Pattern Database 7

Fig. 6 will be displayed. After clicking ”Ok”, M ATCH ! is ready for being used, and you can start to
work through the tutorial on p. 26.

Fig. 5: This window shows the progress of the index file creation.

Fig. 6: This message indicates that the indexation of your reference pattern database has been
finished.

PDF and User Data

If you would like to use both the ICDD PDF database as well as your own diffraction patterns (”user
database”) in phase identification, please make sure that both boxes before ”ICDD PDF” and ”User
database” are checked in the database selection dialog (Fig. 7), then select the PDF version you
would like to use (PDF-2 or PDF-4)8 . Finally, please click ”OK”.

Fig. 7: This dialog is displayed when M ATCH ! needs to know which reference database(s) shall
be used. In this case, the user has indicated to use both the PDF-4 database and own diffraction
data as reference database. Once the corresponding database indexation has been performed, this
message won’t be displayed again when you start M ATCH ! the next time.

As you have not yet imported any own diffraction patterns yet, M ATCH ! will display a message that
”the user database is still empty.” Since your diffraction patterns have to be present (along with the
PDF database) before the indexation can take place, M ATCH ! asks if you would like to enter your
data right away. If you answer ”No”, the following procedure will be equivalent to the ”PDF Only”
installation as described above9 . However, we would like to demonstrate here how to use both (PDF
and user) database at the same time, so please click ”Yes”.
8 Please note that the setting of the PDF-4 and PDF-2 radio buttons can only be changed if at least one valid PDF-4 product

is installed on your PC!

9 In this case, you can enter your data later on by calling the ”User Database Manager” in the ”Tools” menu.
8 Reference Pattern Database

The first thing you have to decide about your user database is the directory in which you would
like to store it; M ATCH ! will inform you about this point in a message window. Once you have
acknowledged by clicking ”OK”, a window ”Select Directory for User Database” will open (Fig. 8)
where you have to select the directory. For example, you can create a subdirectory ”Userdata” in
M ATCH !’s program directory by clicking the corresponding button in the toolbar to the right of the
”Select Directory” window. Afterwards, select (open) this new directory by double-clicking on it,
and finally press ”Open” to close the ”Select Directory” dialog.

Fig. 8: In this dialog, you have to select the directory in which your user database shall be stored.

Afterwards, the so-called ”User Database Manager” will open. In this dialog, you can enter your
diffraction data in a variety of different ways. The exact procedure is described in the chapter
”User Database” on p. 14, so please continue reading there until you have entered or imported
your diffraction data10 .

Fig. 9: The user database manager after several entries have been added to the user database. The
table in the upper part of the dialog provides a list of all entries; the ”tabsheets” in the lower part
display all details of an entry. In this case, no entry is marked in the list, so the tabsheets are empty.
10 Of course, you can change your user database later on (e.g. by adding new entries) by selecting the ”User Database

Manager” command in the ”Tools” menu. Please note that changing the user database will require a re-indexation of the
reference database(s) !
 Reference Pattern Database 9

Once your diffraction data are present in the user database manager (Fig. 9), please click the ”Quit”
button in the upper right corner of the dialog. M ATCH ! will ask if you would like to use your
new user database right away; please click ”Yes” in order to save your user database and return the
database indexation.
M ATCH ! will display a warning that the subsequent database indexation may take some time (Fig.
10). Please acknowledge by clicking ”Yes” in order to proceed11 .

Fig. 10: This warning is displayed since the subsequent database indexation may take some time
and allocate a lot of computer resources (especially processor and memory).

PDF-4 If you decided to use the PDF-4 and there is more than a single PDF-4 product with a
valid licence installed on your PC, a dialog will be displayed in which you have to select the PDF-4
product you would like to use with M ATCH ! (Fig. 11). Simply click on the corresponding line and
press ”OK”.

Fig. 11: If you use the PDF-4 and there is more than a single valid PDF-4 product installed on your
PC, this dialog will be displayed in which you have to select the PDF-4 product you would like to
use with MATCH!.

PDF-2 If you use the PDF-2, M ATCH ! needs to learn about the position (directory) in which it
is stored. If you have not yet used a PDF-2 database with M ATCH ! so far, there are two options:
M ATCH ! can either search your computer for the most recent PDF-2 database (file ”pdf2.dat”)
automatically (option ”Automatic search for PDF-2”), or allow the user to select the file pdf2.dat
manually (Fig. 12).
We will use the ”automatic” option here, however, the manual selection of the file pdf2.dat is also
straight forward; it should be used if the automatic search fails e.g. due to some special circum-
stances in your computer environment. Please make sure that ”Automatic search for PDF-2” is
selected as in Fig. 12, then press ”OK”. While M ATCH ! is searching for your PDF-2 database, a
corresponding message window is displayed.
At this point, the reference databases have been defined, so the actual indexation will start, indicated
by the progress window (Fig. 13). The procedure may take between a few minutes to an hour or
even more, depending especially on the drive access and processing speed of your computer as well
as the number of entries.
11 If you would like to perform the indexation procedure later on, please click ”No”. A message window indicating that

M ATCH ! will try to start the procedure again next time will be displayed; afterwards, the program will close.
10 Reference Pattern Database

Fig. 12: You can either let M ATCH ! search for your PDF-2 database automatically, or select the file
manually.

Fig. 13: This window shows the progress of the index file creation.

When the indexation has been finished successfully, the message shown in Fig. 14 will be displayed.
After clicking ”OK”, M ATCH ! is ready for being used, and you can start to work through the tutorial
on p. 26.

Fig. 14: This message indicates that the indexation of your reference pattern database has been
finished.

User Data Only

If you would like to use only your own diffraction patterns (”user database”) in phase identification,
please make sure that only the lower box before ”User database” is checked in the database selection
dialog (Fig. 15), then click ”OK”.
As you have not yet imported any own diffraction patterns yet, M ATCH ! will display a message
that ”the user database is still empty.” Since your diffraction patterns have to be present before the
indexation can take place, M ATCH ! asks you if you would like to enter your data right away; please
click ”Yes”12 .
The first thing you have to decide about your user database is the directory in which you would
like to store it; M ATCH ! will inform you about this point in a message window. Once you have
acknowledged by clicking ”Ok”, a window ”Select Directory for User Database” will open (Fig. 16)
where you have to select the directory. For example, you can create a subdirectory ”Userdata” in
M ATCH !’s program directory by clicking the corresponding button in the toolbar to the right of the
12 If you answer ”No”, M ATCH ! will be closed since it cannot operate without the presence of a reference pattern database.

The dialog will be displayed again next time you start M ATCH !.
 Reference Pattern Database 11

Fig. 15: This dialog is displayed when M ATCH ! needs to know which reference database(s) shall be
used. In this case, the user has indicated to use only own diffraction data as reference database.

Fig. 16: In this dialog, you have to select the directory in which your user database shall be stored.

Fig. 17: The user database manager after several entries have been added to the user database. The
table in the upper part of the dialog provides a list of all entries; the ”tabsheets” in the lower part
display all details of an entry. In this case, no entry is marked in the list, so the tabsheets are empty.

”Select Directory” window. Afterwards, select (open) this new directory by double-clicking on it,
and finally press ”Open” to close the ”Select Directory” dialog.
12 Reference Pattern Database

Fig. 18: This warning is displayed since the subsequent database indexation may take some time
and allocate a lot of computer resources (especially processor and memory).

Afterwards, the so-called ”User Database Manager” will open. In this dialog, you can enter your
diffraction data in a variety of different ways. The exact procedure is described in the chapter
”User Database” on p. 14, so please continue reading there until you have entered or imported
your diffraction data13 .

Fig. 19: This window shows the progress of the index file creation.

Once your diffraction data are present in the user database manager (Fig. 17), please click the
”Quit” button in the upper right corner of the dialog. M ATCH ! will ask if you would like to use your
new user database right away; please click ”Yes” in order to save your user database and return the
database indexation.
M ATCH ! will display a warning that the subsequent database indexation may take some time (Fig.
18). Please acknowledge by clicking ”Yes” in order to proceed. The database indexation will now
start, indicated by the progress window (Fig. 19). For normal user database sizes containing up to
some hundred or even thousands of entries, the time required will be rather short.

Fig. 20: This message indicates that the indexation of your reference pattern database has been
finished.

When the indexation has been finished successfully, the message shown in Fig. 20 will be displayed.
After clicking ”Ok”, M ATCH ! is ready for being used, and you can start to work through the tutorial
on p. 26. However, you should note that the tutorial sessions are based on the presence of the
current 2003 release of the ICDD PDF-4 or PDF-2 database. Since you do not use this database,
the results of the tutorial sessions may vary depending on the contents of your user database !

13 Of course, you can change your user database later on (e.g. by adding new entries) by selecting the ”User Database

Manager” command in the ”Tools” menu. Please note that changing the user database will require a re-indexation of the
database !
 Reference Pattern Database 13

Updating the PDF Database

Each time you receive a new version of the PDF database, you also have to create new index files.
This is also applicable if you have used the PDF-2 so far but have now upgraded to the PDF-4.
Please make sure that you have the new PDF available on your PC, then select the ”PDF update”
command from the ”Tools” menu. The procedure will be the same as described in the previous
chapter ”Database Indexation”.

Start using the PDF Database

If you have not used the PDF database with M ATCH ! so far but would like to do so now, please
select the ”Start using PDF” command from the ”Tools” menu. Please answer ”Yes” to the question
if you would like to start using the PDF. The remaining procedure is more or less equivalent to the
one described in the subsection ”PDF and User Data” of the chapter ”Database Indexation” above
(p. 7).

Stop using the PDF Database

In case you have used the PDF database with M ATCH ! up to now but would like to stop doing so
(e.g. if your licence has expired), please select the ”Stop using PDF” command from the ”Tools”
menu. Please answer ”Yes” to the question if you would like to stop using the PDF. M ATCH ! will be
closed. Please restart Match! afterwards; the ”Database selection” dialog will be displayed again in
which you should now select only the ”User database” checkbox. The remaining procedure is more
or less equivalent to the one described in the subsection ”User Data Only” of the chapter ”Database
Indexation” above (p. 10).
14 Reference Pattern Database

User Database

Overview

As has already been mentioned in the introduction to this manual, phase identification from pow-
der diffraction data using search-match requires the availabilty of a so-called ”reference pattern
database”. Typically, this is the PDF database provided by ICDD, a large database currently con-
taining more than 150,000 entries. A large reference pattern database is advantageous in order to be
able to detect unexpected phases in the sample.
Nevertheless, although the PDF is updated yearly by encorporating new diffraction patterns, there
may be circumstances in which it is desirable to be able to include also own diffraction data in the
search-match process. This is typically the case when new compounds have been synthesized in
a laboratory whose diffraction patterns and/or crystal structures have not yet been published. In
extreme cases, it may even be possible not to use the PDF but only own diffraction patterns, e.g. if a
large own diffraction pattern and/or crystal structure collection is available in an institution.
All this can be done using M ATCH !’s so-called ”user database” in which the user can store own
diffraction data which shall be used as reference patterns in the search-match procedure. Diffraction
patterns in this database may come from a variety of sources:

• published in the literature

• own compounds measured on the laboratory diffractometer

• calculated from crystal structure data (e.g. CIF-files)

• your colleague’s user database

• peak data extracted from raw (profile) data

We will demonstrate later on how data from these sources can be included in your user database;
however the first thing you have to do is create the database itself.
Please note that administrator rights are required on Windows NT, 2000 or XP systems in
order to be able to create or edit the user database and also to perform the database indexing!

Creating a User Database

You can create a user database either right after the installation in context with the database indexing
(p. 4) or (if you use the PDF database as well) also later on. The central tool for the creation and
maintenance of the user database is the so-called ”User Database Manager”. It can be opened either
by clicking on the corresponding toolbar button (in the main toolbar at the top), by pressing ”Ctrl+U”
on your keyboard, or by selecting the command ”User Database Manager” from the ”Tools” menu14 .
If you selected to use the user database right at the beginning of the database indexing (p. 8), the
basic step ”selection of user database directory” has already been performed; otherwise you will be
asked to define the directory in which your user database shall be stored the first time you open the
”User Database Manager”.
The user database manager window (Fig. 21) consists of three parts: At the top, there are seven
buttons using which the basic actions (e.g. import or adding of entries) can be initiated. Below, in
the upper half of the window, is the list of entries currently present. Finally, in the lower part of
the window there is a so-called ”tabsheet” in which the details of any entry marked in the entry list
above are displayed and edited.
The first tabsheet (called ”Summary”) contains an extract of the database fields on the remaining
tabsheets; the data can just be viewed here, but not edited. The second tabsheet ”General” contains
14 On Windows NT, 2000 or XP systems, please note that the commands to create or edit the user database are only available

if your user account is assigned administrator rights !

 Reference Pattern Database 15

Fig. 21: The user database manager is still empty.

data required for the description of the phase, like formula sum, chemical name etc. On the third tab-
sheet ”Crystal structure”, crystal structure data can be entered in order to calculate the corresponding
diffraction pattern on the subsequent tabsheet ”Diffraction pattern”. Here, it is not only possible to
calculate and view the pattern, but also to import (or export) diffraction data as peak list files, or to
enter the diffraction data manually. Finally, the ”Properties / Bibliography” tabsheet provides access
to the physical property (e.g. density) as well as bibliographic database fields.
In the following subsections, we will create a small user database in order to demonstrate the various
ways in which data can be entered into the database. Once you have entered your data, the
modified user database has to be ”activated” before it actually can be used (p. 24).

Manual Input of Diffraction Data The probably most common (but also the most tiresome) way
is to enter the diffraction data manually. However, in many cases this is the only applicable way, if
e.g. the data estimate from a printed publication. We will now add a (small) entry from scratch in
order to demonstrate how this can be done.
Here are the data extracted from a hypothetical scientific paper:

Title: Common Salt

Formula Sum: NaCl

Chemical name: Sodiumchloride

Mineral name: Halite

List of peaks (d Int.):

3.2447 82.5
2.8100 1000.0
1.9870 616.9
1.6945 17.7
16 Reference Pattern Database

1.6224 186.5
1.4050 76.8
1.2893 7.9
1.2567 192.4
1.1472 134.3
1.0816 8.1

We will now enter this minimal data set into the user database. Please envoke the ”User Database
Manager” as described above if it is not already displayed. Afterwards, click on the ”Add” button
at its top in order to add a new entry to the user database. The ”General” tabsheet will be activated
automatically, with the cursor in the first input field ”Sample name”. The four database fields at the
top of the ”General” tabsheet grouped as ”Phase Description” are used later on to identify a certain
entry in the Entry List, so it is worth while to enter reasonable data here.
In our case, we will enter the publication title as sample name, so please type ”Common Salt” (of
course only the text between the quotation marks, not the quotation marks themselves !) and press
<Tab> in order to advance to the next field ”formula sum”.
Here we will enter the composition NaCl; however, it is important to insert a blank character
between the elements according to the CIF- or PDF-standard. Hence, please enter ”Na Cl”and
advance to ”Chemical name” by pressing the <Tab> key again.
Please enter ”Sodiumchloride” as chemical name, then advance to the ”Mineral name” field (<Tab>)
and enter ”Halite”. Finally, set the ”Quality” to ”* (excellent)” by clicking on the corresponding ra-
diobutton to the left. Your screen should now look similar to Fig. 22.

Fig. 22: The data on the ”General” tabsheet have been filled in.

The only data extracted from the paper which have not yet been entered so far are the diffraction
data, so please click on the ”Diffraction pattern” header to bring the corresponding tabsheet into
front. Afterwards, click on the first line in the table to the right (indicating ”Click here to add
peak!”), just below the ”d [Angstrom]” header. Now enter the d-value of the first peak (3.2447),
then press <Tab> to advance to the second column and enter the corresponding intensity (82.5).
Finally, press <Tab> again in order to finish the input of the first peak; the peak will appear in the
diffraction pattern to the left of the table.
 Reference Pattern Database 17

Now the cursor has advanced to the ”d-value” column of the second line, so you can enter the data of
the second peak (2.81, 1000.0) right away. Please do so, and do not forget to press the <Tab> key
in between to advance to the next field ! The second peak will also appear in the diffraction pattern;
your screen should now look like Fig. 23.

Fig. 23: The data of the first two peaks have already been entered; the user database manager is
ready to receive the data of the third one.

Please enter the peak data of the remaining eight peaks now in the same manner as above. When
you have finished entering the data, please click on the ”Accept” button below the peak table. Your
screen should now look similar to Fig. 24.
So far, the data have been input but not yet saved to the database (the entry list at the top is still
empty). In order to do so, please click the ”Save changes” button at the bottom of the user database
manager; your entry will now appear in the entry list at the top. Congratulations ! You have success-
fully entered your first entry into the user database!
The entry numbers for the user database are assigned automatically, starting with ”99-900-
0000”, according to the new ICDD PDF numbering scheme; they cannot be changed by the user.

Import of Diffraction Data The most common way to add your own diffraction data to the
M ATCH ! user database is probably the import of the corresponding peak data files. Currently,
three peak data file formats are supported:

• Stoe peak files (*.pks)

• Philips/PANalytical peak data files (*.udi)
• E NDEAVOUR peak list files (2 columns: 2theta/d intensity; *.dif)

The actions required to use diffraction data from files is very similar to the previous example, al-
though we start with the diffraction pattern import and enter the phase information afterwards.
Suppose that you have a diffraction pattern of the mineral Aragonite available in the Philips/PANalytical
peak data format (aragonite.udi), and you would like to include the data from this file into your user
database. This is a rather simple task:
18 Reference Pattern Database

Fig. 24: All peak data have now been entered.

Make sure that the ”User Database Manager” is displayed, then click on the ”Add” button at its top
in order to add a new entry. Like in the previous example, the ”General” tabsheet will be activated
automatically, with the cursor in the first input field ”Sample name”. However, we will import
the diffraction data first and enter the phase information details afterwards, so please click on the
”Diffraction pattern” tabsheet header in order to bring the corresponding tabsheet into front (Fig.
25).

Fig. 25: The ”Diffraction pattern” tabsheet is still empty.

Afterwards, please click on the ”Import” button to the left of the peak data table. A dialog will
open in which you have to select the diffraction data file you would like to import. Please mark
”Philips/PANalytical Peak data (*.udi)” as ”File type” at the bottom of the dialog, then select the file
”aragonite.udi” in the ”Tutorial” subdirectory of the M ATCH ! program directory (e.g. ”C:\Program
Files\Match!\Tutorial”). Finally, please press ”Open”. The diffraction data are now present in the
”Diffraction pattern” tabsheet; they are displayed both as diffraction pattern picture as well as peak
list (d-values/Intensities) in the table to the right (Fig. 26).
All that remains to do is to enter the phase information on the ”General” tabsheet, so please activate
this tabsheet now. As you see, the ”Sample name” has already been taken from the diffraction data
 Reference Pattern Database 19

Fig. 26: Your ”Aragonite” diffraction pattern has been imported from the file ’aragonite.udi’.

file15 . Please press <Tab> to advance to the ”Formula sum” input field, then enter ”Ca C O3” (mind
the blanks between the elements !). Afterwards, press <Tab> to advance. Enter ”Calciumcarbonate”
as ”Chemical name”, press <Tab>, and give ”Aragonite” as mineral name.
Finally, you might want to mark the quality of the data. In our case, the diffraction pattern is
really excellent, so please click on ”* (excellent)” in the ”Quality” box on the lower left-hand side.
Afterwards, press the ”Save changes” button at the bottom of the tabsheet. That’s it ! Your diffraction
data entry has been added to the user database, as can be seen from the entry list above (Fig. 27).

Fig. 27: Your diffraction pattern has been successfully added to the user database.

Manual Input of Crystal Structure Data If a publication does not contain the powder diffrac-
tion pattern of a compound but the crystal structure data, you can enter them instead and calculate
the diffraction pattern from these data afterwards. We will add a new entry ”Quartz” in order to
demonstrate how to do this.
The data extracted from the scientific paper are:
15 In fact, this is the reason why we imported the diffraction data BEFORE entering the phase description information !
20 Reference Pattern Database

Title: alpha-quartz

Formula Sum: SiO$_2$

Chemical name: Silicondioxide

Mineral name: Quartz

Crystal structure data:

Crystal system: trigonal

Space group: P 32 2 1

Unit cell: a= 4.914 c = 5.405 alpha = 90.0 gamma = 120.0

Atomic coordinates:
Si 0.4698 0.0000 0.6667
O 0.4145 0.2662 0.7856

Reference: G. Smith, L.E. Alexander, Acta Cryst. 16(6), 462 (1963)

Please enter these data as follows: Make sure that the ”User Database Manager” is displayed, then
click on the ”Add” button at its top in order to add a new entry. Like in the previous examples, the
”General” tabsheet will be activated automatically, with the cursor in the first input field ”Sample
name”.
Please enter the title ”alpha-quartz” as sample name and advance to the ”Formula sum” field by
pressing <Tab>. The composition is SiO2 , so please enter ”Si O2” (mind the blank character !) and
press the <Tab> key again.
Afterwards, enter ”Silicondioxide” as ”Chemical name”, press <Tab>, and give ”Quartz” as mineral
name. Finally, set the ”Quality” to ”C (calculated)”, since the diffraction pattern will be calculated
from the crystal structure data (Fig. 28).

Fig. 28: All data appropriate for the ”General” tabsheet have been filled in.

The next information extracted from the paper is the crystal structure, so please bring the corre-
sponding tabsheet into front by clicking on the ”Crystal structure” tabsheet header. The first thing
you have enter is the crystal system ”trigonal”, so please click on (activate) the ”Hexgonal/trig.”
radiobutton in the ”Crystal system” group at the top left of the tabsheet.
Afterwards, you can select the space group in the corresponding combobox below. In this combobox,
only space groups which belong to the crystal system selected above are displayed. The space group
given in the paper is ”P 32 2 1”, so please click on the ”arrow down” to the right of the combobox,
scroll down the list and select ”P 32 2 1 (154)” (the number in brackets is the one given in the
”International Tables of Crystallography”).
 Reference Pattern Database 21

Once you have selected crystal system and space group, you can enter the unit cell constants. De-
pending on the crystal system and space group selection, only a few parameters have to be entered.
In our case, please enter ”4.914” for a and ”5.405” for c.
You are now ready to enter the atomic parameters: Please click in the atomic parameter table to the
right in the first line directly below ”Element”, enter ”si” and press <Tab>. The cursor will advance
to the next column ”X”. Enter ”0.4698” for x, press <Tab>, then ”0.0” for y (<Tab>), and finally
”0.6667” for z. There is no information given about the isotropic displacement factor Bi and the site
occupation factor ”Occ.”, so please press <Tab> three times in order to advance to the next line.
Now the coordinates of oxygen have to be entered: Please give ”o” as element, ”0.4145” as x,
”0.2662” as y, and ”0.7856” as z. Finally, click on ”Accept atom” below the table to finish the input
of the atomic parameters (Fig. 29).

Fig. 29: The complete crystal structure description has been entered: crystal system, space group,
unit cell constants and atomic parameters.

Now that the crystal structure information is complete, we can advance to the diffraction pattern
calculation: Please click on the ”Diffraction pattern” tabsheet header. M ATCH ! will automatically
display a message asking if you would like to calculate the diffraction pattern from the given crystal
structure data; please answer (click on) ”Yes”. After a few seconds, the diffraction pattern will be
displayed (Fig. 30).

Fig. 30: The powder diffraction pattern has been calculated from the crystal structure data you have
entered.

Finally, you have to enter the bibliographic data: Please select the ”Properties / Bibliography” tab-
sheet, click in the input line to the right of ”Authors”, and enter ”G. Smith, L.E. Alexander”. After-
wards, press <Tab> to advance to the ”Journal” input line, and type ”Acta Cr”. Your input will be
automatically expanded to the next matching journal name. Once you have typed the ”r”, the correct
journal ”Acta Crystallogr.” will be displayed. At the same time, the CODEN will be automatically
set to ”ACCRA”.
Please press <Tab> two times to advance to the ”Volume” input line, then enter ”16(6)”. Press
<Tab> again, and enter ”462” as ”Page(s)”. Finally, advance to ”Year” (<Tab>) and give ”1963”.
22 Reference Pattern Database

At this point, you have entered all data extracted from the scientific paper; however, there is one thing
left you should do: Since the complete crystal structure information is known, you can calculate the
density (which is an additional useful information for phase identification) simply by clicking on the
”pocket calculator” in the upper part of the ”Properties / Bibliography” tabsheet, so please do this
now. The calculated density will be 2.648144 g/cm3 ; your tabsheet should now be equivalent to Fig.
31.

Fig. 31: You have successfully entered the bibliographic data; besides this, the density has been
calculated from the given crystal structure data.

All that remains to do is to actually add the entry data to the user database. Like in the previous
examples, this is achieved by clicking the ”Save changes” button at the bottom of the tabsheet. The
new entry will be added to the entry list at the top.

Calculate Patterns for Crystal Structures Imported from CIF Although this task seems to be
very similar to the one described in the previous subsection (manual input of crystal structure data),
there is a big difference: Now we would like to import data from a CIF-file in which generally nearly
every information required for an entry is given. As a result, the complete entry can be imported
right away in one go, without any data input required by the user.
Please click on the ”Import” button at the top of the user database manager; a ”File Open” dialog
will open in which you have to select the file you would like to import. Please make sure that the
”File type” at the bottom of the dialog is set to ”CIF”, then select the file ”calcite.cif”16 in the ”Tu-
torial” subdirectory of the M ATCH ! program directory (e.g. ”C:\Program Files\Match!\Tutorial”).
Finally, please press ”Open”.
That’s it! Everything else will generally be handled automatically17 : A new entry will be created;
the data from the CIF-file will be imported into the corresponding data fields, and the diffraction
pattern (and in our case also the density) will be calculated from the imported crystal structure data.
The new entry will be automatically added to the user database, so it will appear in the Entry List a
few seconds18 after you have pressed the ”Open” button in the ”File open” dialog (Fig. 32).

Add Entries from other User Databases If you are more than one M ATCH ! user in an institution,
it is reasonable to share the own reference diffraction patterns, or, in other words, the user database
entries. M ATCH ! is able to append another user’s user database entries to your own. In fact, this is a
rather simple task:
First, your colleague has to backup her/his user database by clicking the ”Backup” button the top of
the user database manager. A dialog will open in which the path and the filename for the ”Match
16 The CIF-file has been taken from the American Mineralogist Crystal Structure Database
(http://www.geo.arizona.edu/AMS/amcsd.php). A few modifications had to be made due to the original space group
symbol not matching the CIF dictionary.
17 In fact, this is only true if there are no errors present in the CIF-file, and of course if M ATCH ! is able to identify the space

group !
18 Of course, if the unit cell is large and/or the radiation wavelength given in the file is very small, the calculation of the

diffraction pattern may take much longer...

 Reference Pattern Database 23

Fig. 32: The new entry ”Calcite” has been imported from a CIF-file taken from the ”American
Mineralogist Crystal Structure Database”.

user database” (*.mtu) file has to be entered. For your convenience, we have included a (small...)
”backuped” user database in the ”Tutorial” subdirectory of the M ATCH ! program directory, so you
can import it right away.
Make sure that the user database manager is displayed, then click the ”Import” button at its top; a
”File Open” dialog will open. Please set the ”File type” at the bottom of the dialog to ”Match! user
database (*.mtu)”, then select the file ”colleague-database.mtu” in the ”Tutorial” subdirectory of the
M ATCH ! program directory (e.g. ”C:\Program Files\Match!\Tutorial”). Afterwards, please press
”Open”.
A message will appear indicating that 9 entries have been imported. Once you acknowledge by
pressing ”OK”, the new entries will appear in the entry list (Fig. 33).

Fig. 33: The 9 entries from your colleague’s user database have been added to your user database.

Please note that new entry numbers are assigned automatically to the entries imported from your
colleague’s user database. It is not possible to keep your colleague’s entry numbers when import-
ing; this is necessary in order to avoid duplicates.
24 Reference Pattern Database

Add Peaklist from Current Experimental Diffraction Pattern Another option to add data to
your user database is available from the main window (not the user database manager !) once
M ATCH ! is up and running: If diffraction peaks are present (either from the import of a correspond-
ing file or from a raw data processing), you can add the list of peaks directly as a new entry to your
user database. This is achieved either by selecting the ”Peaks to user database” command from the
”File/Export” menu, or simply by clicking the corresponding toolbar button. The ”Supplementary
Data” dialog will open in which you can enter additional information (like the sample name or the
composition; Fig. 34).

Fig. 34: Once you have executed the ”Add current peak list to user database” command, you can
enter additional information for this peak list in this ”Supplementary Data” dialog.

Once you have entered your data and pressed ”OK”, the information will be added to an input buffer
file for the user database manager. The next time you open the user database manager, M ATCH ! will
ask automatically if you would like to import the data from this file. After this import, your data
have been successfully added to your user database.

Activation of Modified User Database

As has already been mentioned, a new or modified user database has to be ”activated” before it actu-
ally can be used. This ”trick” has been introduced in order to avoid the time-consuming indexation
procedure as long as you are still working on a new user database. In other words, you can still use
your previous reference pattern database in phase identification and retrieval until your new/modified
user database is ready for application.
In detail, this works as follows: Each time you open the user database manager, a working copy of
your current user database is created. As long as you are working with the user database manager,
only this working copy is actually affected; your original database is still present. When you close
the user database manager by pressing the ”Quit” button in the upper right corner, you will be asked
if you would like to use your new/modified user database right away.
If you would like to continue working on your new user database later on and put off the time-
consuming indexation until it is really finished19 , you should click ”No”. In this case, a ”Save”
dialog will open so that you can backup your modified database until later. The reference database
actually used in the search-match and retrieval will still remain the old one.
19 This is of course not recommended right after the installation if you do not use the PDF database, since in this case there

would be no reference database available at all!

 Reference Pattern Database 25

When you would like to continue working on the new database later on, please open the user
database manager (which will of course display the contents of the ”old” user database). After-
wards, press the ”Restore” button at the top, and select the file you have ”backuped” earlier. Once
you have clicked ”Open” in the ”File Open” dialog, your working copy will contain the entries
of your new database, and you can continue to work with them until you have finished.
If you would like to use your modified user database right away, you should answer ”Yes” to the
question ”Would you like to use...”. Your previous user database will now be overwritten by the
new/modified user database, and your reference pattern database will be marked as ”unindexed”.
Once the user database manager has been closed, the indexation has to be carried out before you can
continue to work with M ATCH !.
26 Tutorial

Tutorial

Before you follow the tutorial sessions described in this chapter, we strongly recommend to restore
the default (factory) settings of M ATCH !, just in case a colleague has used M ATCH ! and changed
them previously. In order to do so, please start M ATCH !20,21 if it is not already running. Afterwards,
select the ”Restore factory settings” command from the ”Tools” menu, which will reset all options to
the original ones selected by Crystal Impact. Finally, please select the ”Save as defaults” command
(also from the ”Tools” menu) in order to make the changes permanent. M ATCH ! will now operate
exactly like it has just been installed22 .
It should also be noted that all tutorial sessions have been carried out using the 2003 release of the
PDF-4 as reference database. If you use a different PDF version or even only your own diffraction
data, the results may be different.

Session 1: Let’s Start Easy

In this very first tutorial session you will perform a rather simple phase identification exercise.
The basic aim of this chapter is to give you a first impression of the software.

On Friday afternoon, your laboratory assistant enters your office in confusion with a small bottle in
his hand. ”I have just found this powder in my desk and do not have the faintest idea what it might
be. Could you please help me ? It must have been stored there by my predecessor.” Since you can
hardly remember the assistant predecessor’s work on the one hand and are already looking forward
to the weekend on the other hand, there has to be a quick solution to the problem.
Fortunately, you installed the M ATCH ! software yesterday, so it should be worthwhile giving your-
self a try for your first phase identification. ”Please get me an X-ray diffraction pattern of your
powder, and take care of it !”. Half an hour later, the diffraction pattern data file is stored on your
hard disk, and you can get things running.
If you have not already done so, please start the M ATCH ! software now. It will display a nearly
completely empty screen (Fig. 35).
The first thing you have to do is to import the diffraction pattern into the M ATCH ! software. Please
open the ”File” menu, click on ”Import”, and select the command ”Diffraction data”. The ”Select
diffraction data” dialog opens (Fig. 36).
A lot of frequently used commands cannot only be executed from the menu but also by pressing
the corresponding button in the toolbar or even by pressing a certain combination of keyboard
buttons. Once you know these buttons and key combinations by heart, your work will become
more quick and fluently. If a menu command can also be executed using a toolbar button or key
combination, this is indicated by a small pictogram to its left and/or the key combination to its
right.

In our case, you could e.g. have pressed the toolbar button or pressed the key combination
”Ctrl+I”. (”Ctrl+I” means that you keep the Ctrl-button on your keyboard pressed and press the
”I”).
Please make sure that the file type23 at the bottom of the dialog is set to ”Profile (start, step, end,
intensities) (*.dat)”, then select the file ”session1.dat” in the ”Tutorial” subdirectory of the M ATCH !
program directory (e.g. ”C:\Program Files\Match!\Tutorial”). Finally, please press ”Open”.

20 In order to start M ATCH !, press the Windows ”Start” button, select the ”Match!” folder of the ”Programs” branch, and

finally click on ”Match!”.

21 If M ATCH ! has not been installed on your computer yet, you should read the chapter ”Installation” on p. 3 and follow

the instructions given there before you continue reading !

22 Of course, you don’t have to recreate the index files !
23 The chapter ”Diffraction Data File Formats” in the online help provides more details on the individual file formats. It can

e.g. easily be opened by pressing the ”Help”-button at the bottom right of the ”Import Pattern” dialog. The following diffrac-
tion data formats are currently supported by M ATCH !: Stoe Raw data (*.raw), Stoe Peak File (*.pks), Philips/PANalytical
Raw data (*.rd), Philips/PANalytical Raw data (*.udf), Philips/PANalytical Peak data (*.udi), Bruker/Siemens Raw data V3
(*.raw), Siemens Raw data (*.uxd), DBWS Raw data (*.rfl, *.dat), ASCII profile (start, step, intensities; *.dat), ASCII profile
(2 columns: 2theta/d intensity; *.dat), ENDEAVOUR peak list (2 columns: 2theta/d intensity; *.dif).
 Tutorial 27

Fig. 35: MATCH! displaying an empty diffraction pattern, Peak List and Results List (answer set).

Fig. 36: In this dialog you select the file in which the diffraction data are stored.

Fig. 37: Each time MATCH! needs some information on experimental details it displays this dialog.
Note that in some cases (like in this example) the abscissa is predefined (e.g. by the file type), so the
only thing you have to do here is to check and probably correct the wavelength of the radiation.

The ”Experimental Details” dialog (Fig. 37) is displayed in order to let you input the wavelength
of the radiation used in the diffraciton experiment. Please accept the default wavelength 1.541874
Å (Cu Kα) by clicking ”OK”. The diffraction data imported from the file ”session1.dat” will be
28 Tutorial

Fig. 38: The diffraction data have been successfully imported.

displayed (Fig. 38).

The diffraction data are raw (profile) data, so the next things you generally would have to do are
to subtract the background, find the peaks, correct for possible errors and finally start the search-
match process. However, at least for simple cases like this example you can do all this with a single
command: Simply invoke the search-match procedure by selecting the ”Search-Match” command
from the ”Search” menu. Alternatively, you can also press the corresponding toolbar button or press
the combination ”Ctrl+M” on your keyboard.
M ATCH ! recognizes that there are profile but no peak data present, and automatically processes
the raw data by performing all the steps mentioned above. Afterwards, the actual search-match
procedure is performed, during which a small window shows the progress of the calculation (Fig.
39).

Fig. 39: The blue bar shows the progress of the search-match calculation. Note that you can inter-
rupt the calculation by clicking on the ”Cancel” button.

Depending on the search-match settings, the number of peaks and of course the speed of your com-
puter, the calculation may take some seconds to a few minutes. Afterwards, the matching entries are
displayed in the so-called ”Results List” at the top of the diffraction pattern (Fig. 40). The ”only”
thing left to do for you is to actually decide which phase(s) is/are present in your sample.
You may have noticed another change on the screen during the search-match procedure: Both the
diffraction pattern as well as the peak list to the right now display the 2theta-values and intensities
of the peaks. These peaks have been detected in the profile data automatically.
While this automatic peak search works nicely for simple cases like the example in this tutorial
session, it can only be a rough guide in more complicated cases, especially if low-quality diffrac-
tion data are present. Hence, it is generally advisable to check and probably correct the peaks
manually, since they are the basis on which the search-match procedure is performed. You should
read the chapters ”Peak Editing in the Diffraction Pattern” and ”Peak Editing in the Peak List” in
the online help (e.g. searching the index for the phrase ”peak editing”) in order to learn how to
use the comfortable peak editing features of M ATCH !.
Let’s have a closer look at the Results List in order to learn how to select the matched phase(s)
 Tutorial 29

Fig. 40: The search-match calculation has been finished; the so-called ”Results List” at the top of
the diffraction pattern shows the most probable candidate materials that might be present in your
sample.

(Fig. 41): The Results List displays a variety of data for the matching entries: The columns on the
left-hand side give the static data from the pattern database, while the ones on the right-hand side
provide numerical data resulting from the comparison with the unknown diffraction pattern.
The most important number is the so-called ”figure-of-merit” (abbreviation ”FoM”), given in the far
right column. This number is something like an overall quality criterion of the match between the
diffraction pattern from the database and the unknown pattern: The closer the number to 1.0, the
better the match. In many more or less simple cases (like this one), it is sufficient to analyze just
this column in order to be able to decide which phases are present in your sample: By default, the
Results List is sorted according to decreasing FoM, so that the most probable candidates are given
at its top.

Fig. 41: The Results List, displaying the matching entries from the search-match calculation.

In addition to the numerical representation, the FoM values are also assigned a color, given as a
vertical bar at the right-hand side of each entry’s FoM value. The color may vary from a deep green
(FoM near 1.0) to red (FoM near its minimum value), with yellow colors in between. In many cases
(like this one), it is sufficient to have a look just at these colors to instantly distinguish the most
promising candidates:
There is a rather strong difference between the FoM of the first entry (which is reasonably good,
indicated by the dark green color) and the second entry (for which the FoM is worse, indicated by
the yellow color). This fact can be taken as a first hint that the phase corresponding to the first entry
(Li2 TbF6 ) may be the dominating phase in your sample.
However, before you select this phase as ”matched”, you should visually compare its diffraction
pattern to the unknown one. Please click on the line corresponding to the compound ”Li2 Tb F6”
in the Results List. The line will be marked (inverted); besides this, the diffraction pattern will be
30 Tutorial

shown in the corresponding pane, and the Peak List will now also show the peaks of this marked
entry (Fig. 42).

Fig. 42: The best-matching entry (Li2 TbF6 ) has been marked in the Results List. The diffraction
pattern as well as the Peak List are displayed in the corresponding panes.

As you see, the agreement is reasonably good, so it should be worth while to inspect the full entry
data, or, in other words, to view the data sheet. You can do this provided that a single entry has been
marked (as in this example) either by selecting the ”Data sheet” command from the ”View” menu,
by clicking the corresponding button in the toolbar to the right, or simply by pressing ”Ctrl+D” on
your keyboard. The data sheet of the marked entry will be displayed instead of the Peak List in the
lower right-hand side pane (Fig. 43).
The background color of the labels in the data sheet matches the ”figure-of-merit” color at the
right-hand side of the Results List. You can disable this ”color differentiation according to FoM”
by removing the hook in the corresponding checkbox on the ”General” tabsheet of the ”Options”
dialog (which can e.g. be opened by selecting the ”Options...” command from the ”Tools” menu).
If you like, you can print the data sheet simply by clicking on the corresponding button in the toolbar
to the right of the data sheet.
After you have inspected the data sheet of the entry and found no facts against it, you can select this
entry (”phase”) as ”matching”. This is done by executing the ”Select” command from the ”Entry”
menu, by pressing the corresponding button in the toolbar to the left of the results list, or simply by
double-clicking on the corresponding line in the Results List. The selected/matched phase will be
indicated by a colored background and the entry data in bold typeface in the Results List.
You probably have noticed that the data sheet of the entry is no longer displayed in the pane on
the lower right-hand side since you selected it as ”matching”. The background is that a data sheet
is only displayed if a single entry is marked (not selected !) in the Results List, in order to be able
to display data sheets of other entries even when one or more entries are selected as ”matching”.
If you would like to re-display the data sheet of the entry, you have to click on it (mark it) again.
Since the agreement between the peaks of Li2 TbF6 and the pattern taken from your sample is nearly
complete, there is little chance that another major compound may have been missed. Hence, you can
finish your first search-match. Please select the ”Finished” command from the ”File” menu, which
will open the dialog window shown in Fig. 44.
Please make sure that all settings correspond to Fig. 44, then press ”OK”. When the printer dialog
is displayed, select your printer and press ”Print”. At the same time, the ”Save file” dialog will
be shown. Please enter a reasonable name (e.g. ”result session1”) and click ”Save”. Afterwards,
the M ATCH ! window will be closed automatically due to the ”Quit Match!” option in the ”Finish”
 Tutorial 31

Fig. 43: In the pane on the lower right-hand side of the screen, the data sheet of an entry can
be displayed, providing the (more or less) full entry information available in the reference pattern
database.

Fig. 44: Once you have selected the matching entries, there are only a few things left to do.

dialog being active.

That’s it ! All you still have to do is hand the printed report to your assistant and start into the
weekend...
32 Tutorial

Session 2: Database Retrieval

An important aspect of phase identification is the application of additional knowledge about the
sample, like chemical composition or density. It is always recommended to use any available
information in order to limit the list of candidate entries. In this session, you will learn about
database retrieval using the various restrainting options of M ATCH !, enabling you to use infor-
mation of this type.

Working on silicates, you remember you once heard a talk about an entry in the ICSD database24
of some alkaline earth silicate. Some aspects of this compound might be important for your current
work; you decide to have a closer look at this database entry. Unfortunately, you cannot access the
ICSD at the moment, since your colleague who has it on her PC is currently working busy and you
don’t want to disturb her more than necessary. Fortunately, you remember that diffraction patterns
of most ICSD entries are present in the PDF database which is installed on your PC. It would be very
helpful if you could retrieve the ICSD entry number from the PDF database so that your colleague
could directly access and print the entry without wasting any time on database retrieval.
Please start M ATCH ! if it is not already running; otherwise open a new document by selecting the
”New” command from the ”File” menu (or pressing the corresponding toolbar button). M ATCH !
will display the typical empty new document.
In order to perform a retrieval in the reference pattern database(s), you have to open the so-called
”Restraints dialog”: Please select the ”Restraints” command from the ”Search” menu, press ”Ctrl+R”
on your keyboard, or click on the corresponding toolbar button. The dialog will be opened (Fig. 45).

Fig. 45: In this dialog consisting of several tabsheets, you can enter the restrainting conditions for
your reference database retrieval. For example, you can enter additional information about your
sample, like chemical composition, crystallographic data (e.g. crystal system), physical properties
(e.g. density), names (e.g. mineral names), peak position (ranges), bibliographic data or entry
numbers.

There are two facts you know about the entry you are interested in:

• It contains the elements Si and O as well as some alkaline earth metal.

• It must originate from the ICSD database

24 The ICSD (”Inorganic Crystal Structure Database”) is available from FIZ Karlsruhe, Germany (http://www.fiz-

informationsdienste.de/en/DB/icsd).
 Tutorial 33

These facts have to be entered as search criteria in the Restraints dialog: The chemical composition
(”alkaline earth silicate”) has to be entered on the first page of it, e.g. in the ”periodic table”. You
can define four states for each element, represented as colors:

green ”All” elements with background in green have to be present in each resulting entry.

blue ”Any” (at least one) of the elements with blue background has to be present in each resulting
entry.

yellow The presence of elements with yellow background is ”Optional”. They may be present, but
do not necessarily have to.

red ”None” of the elements marked in red may be present, or, in other words, entries in which at
least one of these elements is present are excluded from the resulting answer set.

By default, all elements are marked as ”optional” (yellow). Since we have only few elements which
may be present at all, we will in the first step switch all elements to ”None” (red) and change the
state of our elements afterwards. Please press the ”Toggle” button in the lower center of the dialog;
all elements will be switched to ”None” (red) (Fig. 46).

Fig. 46: The states of all elements have been switched to ”None” (red background). None of these
elements can be present in the resulting entries.

Now you have to change the status of the elements given in your search criterion. At first, we will
change the status of Si and O to ”All” (green), since you know for sure that these elements are
present: Please make sure that ”All” (green) is selected in the ”Restrainting mechanism” box, then
click on Si and O in the periodic table. The background color of the two elements will be changed
to green; Si and O have to be present in all resulting entries. Since you don’t know the alkaline earth
metal for sure, you have to use a different restrainting mechanism for it: ”Any” (at least one) of the
alkaline earth metals may/must be present, so please activate the corresponding ”blue” restrainting
mechanism (”Any”) and click on the group label ”2a” at the top left. This will change the background
color of all alkaline earth elements to blue. Your dialog should now look similar to Fig. 47.
At this point you have entered the facts you know about the chemical composition of the entry you
are interested in; you now have to add the restraint that the entry must originate from the ICSD
database. This can be done on the ”Bibliography” page of the Restraints dialog, so please select
this page by clicking on the corresponding tabsheet header. ”ICSD” corresponds to the ”Journal” in
the entries reference, so please click in the entry line next to ”Journal” and enter ICSD using your
keyboard. Since you don’t know exactly the ICSD reference, it is best to use the ”text fragment
34 Tutorial

Fig. 47: Chemical composition restraints: The elements Si and O have to be present in the resulting
entries, as well as any (at least one) of the alkaline earth elements. No other elements are accepted.

Fig. 48: Journal name restraints: The phrase ”ICSD” must be present (text fragment search) in the
”Journal” database field of all matching entries.

search facility”, so please click on (activate) the corresponding button with the green star to the right
of the ”Journal” input line. The dialog will now look similar to Fig. 48.

The so-called ”text fragment search” is generally useful if you don’t know the exact phrase you
are searching for, or if the phrase can be present in various contexts (e.g. author/co-author). If
this option is active (button is pressed), the text in the input field does not have to completely
match the values present in the database (as usual); it is sufficient that this text is present in the
corresponding database value. Please note that MATCH! will not distinguish between upper
and lower case letters if you use the ”fragment search” option, in contrast to its normal
behaviour !.
All information you have about the entry you are searching for has now been entered, so please start
the database retrieval by clicking ”Retrieve” at the bottom of the dialog. A message window will be
displayed indicating the number of entries that will result from the application of the restraints (Fig.
 Tutorial 35

49).

Fig. 49: This message window indicates that 292 entries will result from the application of the
restraints you have entered. If you accept, these entries will be loaded both into the so-called ”re-
straints buffer” as well as into the Results List to form the new answer set.

Please accept the new answer set by clicking ”Accept”. M ATCH ! will display a progress windows
while the new entries are loaded. Afterwards, the Results List contains the list of entries matching
your restraints (Fig. 50).

Fig. 50: 292 entries matching your restraints have been found.

A lot of entries (292) match your restraints; it will become a tedious work to inspect them all in order
to actually find the one you are searching for. Fortunately, the moment you pressed the ”Accept”
button, you suddenly saw this small sheet of paper on your desk on which you wrote down some
more details during the talk: the space group is Pnma, and the density is somewhere between 3.0
and 3.2 g/cm3 .
You now have additional criteria which should be able to limit the number of matching entries. As
before, the criteria have to be entered in the Restraints dialog, so please open it again using the menu,
36 Tutorial

Ctrl+R or the toolbar button. There are two additional facts now:

• Space group is Pnma

• Density between 3.0 and 3.2 g/cm3

The space group restraint has to be entered on the ”Crystallography” page of the Restraints dialog, so
please open this page by clicking on the corresponding tabsheet header. Since you don’t remember
exactly how the space group symbols are given in the reference database(s) (e.g. with or without
spaces), you use the so-called ”questbox” facility of M ATCH !: Please click on the blue magnifying
glass button to the right of the ”Space group” input line. The so-called ”questbox” for the database
field ”Space group” will appear, displaying a list of all values which are present for this field in your
reference database (Fig. 51).

Fig. 51: The so-called ”questbox” for the database field ”space group” has been opened, displaying
a list of all values which are present for this field in your reference pattern database. To the right of
each value, the number of entries which include this value are given.

Please scroll down the list until you reach the line ”Pnma” near the bottom of the list. Mark this line
(click on it using the left mouse button) (Fig. 52), then close the questbox by clicking ”OK”. The
value you have marked will be transferred to the input line of the space group database field.
The basic aim of a questbox is to provide the user with a quick and intuitive input facility for
restrainting values. Besides this, a questbox is generally the most appropriate way of entering
the criteria, since the text strings of the database entries generally have to match exactly the one
entered by the user in order to be accepted, the only exception being the text fragment searching
(p. 34).
In order to select one or more values in the questbox, simply mark the corresponding line(s) and
close the questbox afterwards by clicking ”OK”. The corresponding ”values” will be copied to
the input field automatically. If you would like to mark more than a single value/line, please click
on the first line/value of interest, press the Shift key on your keyboard and keep it pressed until
you have clicked on the final value/line. All values/lines in between the two lines will be marked
as well.
You can easily jump to a certain line in the list by entering the first few characters (e.g. ”gre”
for ”green”) on your keyboard. M ATCH ! will automatically jump to the first line which starts
with the characters you have entered. If you do not enter a character for longer than 1.5 seconds,
this will reset the input buffer, so that you can start again with the first character.
Now you have to define the second new restraint, the density range. Please switch to the ”Properties”
page and have a look at the upper part of the dialog where the density values can be entered: There
are three lines for density values; in each line you can define a density range (min./max.). You can
search for calculated density values, measured values or any of them. Generally, it is recommended
to use the third option, in which case entries having either a calculated or measured density within
the defined range are accepted. In our case, the range for valid densities is 3.0-3.2 g/cm3 , so please
enter the numbers in the corresponding fields (Fig. 53).
 Tutorial 37

Fig. 52: The value ”Pnma” for the database field ”space group” has been marked in the questbox.

Fig. 53: Density restraints: All entries which contain either a calculated or measured density value
between 3.0 and 3.2 g/cm3 will be accepted.

Now the two additional restraints you could extract from your notes have been entered; please press
the ”Retrieve” button at the bottom of the Restraints dialog to start the actual database retrieval.
When the application of your new restraints to the reference database has been finished, you will be
informed about the result similar to your first retrieval.
However, something is different compared to the previous retrieval: This time, the restraints buffer
(and the answer set) already contain entries (the ones resulting from the first database retrieval).
Hence, you now have to decide in which way the entries resulting from the new restrainting operation
shall be logically combined with the ones resulting from the first restrainting (Fig. 54). Available
options are e.g. ”No combination” (overwrite entries resulting from first restrainting), ”AND” (only
entries which resulted from both the previous AND the new retrieval are retained.) and ”OR” (entries
resulting from the previous retrieval and the ones from the new one will be united in the new answer
set).
38 Tutorial

Fig. 54: 129 entries match the restraints you have entered. Since there are already entries present
in the restraints buffer and the current answer set, the user now can select how the entries resulting
from the new database retrieval shall be logically combined with the previous ones. The numbers
on the right-hand side of the ”Logical combination of entries” table indicate the number of entries
which would result from the corresponding combination. In this case, a single entry will result.

Each time you perform a reference database retrieval using the restraints dialog, the entries which
match the conditions are taken as ”restraints” for future search-match operations. This is achieved
by copying them to a special buffer called ”restraints buffer”. The search-match routine will only
consider these entries as possible candidates, or, in other words, only the diffraction patterns of
the entries in the restraints buffer will be compared to the pattern of the unknown sample.
If the restraints buffer contains entries, this is indicated by a small funnel (”filter”) symbol in the
left corner of the status bar at the bottom of the Match! window. To the right of the filter symbol,
the number of entries in the restraints buffer is indicated. If the buffer is empty, a colored hard
disc symbol is displayed instead, along with the overall number of entries in the reference pattern
database.
There are three commands (which can be accessed both in the ”Search” menu as well as in the
main toolbar) can be used to manage the restraints buffer:
”Answer set -> Restraints” copies the current answer set in the Results List to the restraints
buffer, overwriting any entries which might have been present there before. As a result, only the
entries which are currently present in the Results List will be considered in the next search-match
calculation.
”Restraints -> Answer set” loads the entries from the restraints buffer into the Results List
at the top of the Match! window, overwriting any entries which might have been present there
before. This is especially useful if you would like to see or modify the entries currently present
in the restraints buffer.
”Clear Restraints” empties the restraints buffer so that the next search-match operation will be
performed on the full reference pattern database again.
In our case, the new restraints have to be fulfilled by matching entries in addition to the restraints
you defined earlier, so please make sure that ”New entries AND restraints buffer” is selected (which
is default) and click ”Accept”. A single entry will remain in the Results List; it is the only entry
in the reference pattern database which matches all four criteria (composition, journal, space group
and density).
Having finally found the entry you are interested in, you now want to view all of its details by
displaying its data sheet. Please mark (click on) the entry in the Results List, then select ”Data
sheet” from the ”View” menu (or press the corresponding button in the toolbar to the right). The
data sheet will be displayed in addition to the entry’s diffraction pattern (Fig. 55).
All that remains to do is print the data sheet in order to hand it to your colleague so that she can
extract the corresponding entry from the ICSD database. Please click on the ”Printer” button in the
toolbar to the right and select your favourite printer afterwards. That’s it ! You will find the ICSD
entry number (”ICSD collection code”) near the bottom of the data sheet under ”Remarks”; it is
”082997”.
 Tutorial 39

Fig. 55: This entry matches all four restrainting criteria you have entered.
40 Tutorial

Session 3: Multiple Phases

In this session, you will analyze a sample containing more than one phase. Nevertheless, the
composition is artificial and not yet on the ”real-life” level.

Four days after you successfully completed your first phase identification from powder, your assis-
tant shows up again in your office. With a somewhat amused look on his face he announces ”I have
found a mixture of unknown mineral phases in the cellar and took a diffraction pattern. Could you
please analyze it for me ? The diffraction pattern is stored in PANalytical RD-format on the server.”
With a single look at your assistant’s face you know that the powder has never been in the cellar but
rather been mixed by your assistant a few minutes ago in order to test your skills. However, you
don’t feel like arguing right now, and of course you still need some practice. Hence, you try to let
your face look as bossy as possible, mutter something like ”it’s always me who has to do the real
work”, and dismiss your assistant into his lab. Afterwards, you order a fresh cup of coffee, advise
your secretary to not disturb you in the next 30 minutes, and close the door.
Now let’s get things running: Please start M ATCH ! if it is not already running; otherwise open a new
document by selecting the ”New” command from the ”File” menu (or pressing the corresponding
toolbar button).
Once M ATCH ! is displaying the empty new document, you have to import the diffraction data, so
please click on the appropriate toolbar button. Since your assistant told you that the data are given
in PANalytical RD-format, select the correct file type ”Philips/PANalytical Raw data (*.rd)” in the
”Files of Type” box at the bottom of the ”Import Pattern” dialog. Afterwards, please select the file
”session3.rd” in the ”Tutorial” subdirectory of the M ATCH ! program directory and click ”Open”.
M ATCH ! will now display the diffraction data (Fig. 56).

Fig. 56: MATCH! displaying the diffraction data from the file ”session3.rd” you have just imported.

You might remember that you had to check the experimental details (radiation wavelength) in the
first session immediately after opening the pattern file. However, this dialog has not opened now
because the rd-file already includes all required data.
Just before you start the search-match process you suddenly remember that your assistant mentioned
that the sample contains ”mineral phases”. This information may be useful, since you can limit the
search space of the search-match process to the ”Minerals” subfile of the PDF database.
As has already been mentioned in the previous session, any additional information about the sample
 Tutorial 41

has to be entered in the restraints dialog, so please open it by selecting the ”Restraints” command
from the ”Search” menu, pressing ”Ctrl+R” on your keyboard, or clicking on the corresponding
toolbar button. PDF subfiles can be selected on the ”Database/Subfiles” tabsheet, so please open it
by clicking on the corresponding header (Fig. 57). Here you see a list of all subfiles of the PDF
database. Please clear all ”Subfile” checkboxes (hooks) except the one in front of ”Mineral”. This
can be achieved simply by clicking on the ”Clear all” button and then on the ”Mineral” checkbox
(Fig. 58). Finally, click ”Retrieve”.

Fig. 57: The tabsheet ”Database/Subfiles” of the ”Restraints” dialog. Here, you can e.g. enter
restraints concerning certain subfiles of the PDF database corresponding to the chemical nature or
origin of your sample.

Fig. 58: Only entries of the ”Mineral” subfile of the PDF database will be accepted as matching
entries.

A lot of entries (17535) will result from this database retrieval, so it is advisable to only transfer
them to the restraints buffer and not to load them into the Results List (answer set) as well. This is
also the default selection in the ”usage” dialog presenting the result of the database retrieval (Fig.
42 Tutorial

59). Simply press ”Accept” and watch the left side of the main window status bar afterwards: The
database symbol displayed up to now has been replaced by a ”funnel” (filter), indicating that the
restraints buffer now contains entries. The next search-match process will be limited to these 17535
entries.

Fig. 59: 17535 entries match the restraint you have entered (PDF subfile ”Mineral”). This is a
large number of entries, so the checkbox ”Load resulting entries as new answer set as well” has
been disabled automatically, since this would take some time and require a lot of memory.

Afterwards, start the search-match process (which will automatically also perform the raw data
processing) by clicking the corresponding toolbar button (or pressing the combination ”Ctrl+M” on
your keyboard). After a few seconds, the result will be displayed; your screen should look similar to
Fig. 60.

Fig. 60: The result of the search-match operation is displayed. Thanks to the limitation to the subfile
”Minerals”, there are only few candidate entries left (78).

Let’s have a closer look at the candidate entries: Please mark the first line (just below ”Experimental
pattern”) and watch the diffraction pattern: The agreement is rather good. Afterwards, press the
”Cursor down” key on your keyboard in order to advance to the next line/entry. You will also find
 Tutorial 43

a good agreement between the peaks of the unknown phase and the peaks of the reference database
pattern. If you proceed, you will see that this holds more or less for all resulting entries, most of
them belonging to the three phases Quartz, Corundum and Calcite. It is reasonable to assume that
the sample consists of these three phases.
However, something is a little bit strange: The FoM-values of entries belonging to the same phase
(e.g. SiO2 (Quartz) entries 01-085-0797 and 00-046-1045) are quite different, depending on how
many peaks are present in the reference database entry which have 2theta-values above the upper-
most peak of the unknown diffraction pattern. The more peaks at positions to the right (higher
2theta-values) of the unknown pattern, the worse the FoM. In order to understand this fact you have
to realize that all the peaks to the right of the unknown pattern cannot be matched. Hence, this fact
will reduce the FoM, even if the agreement in the range of the unknown pattern is rather good.
In order to correct this problem, you should tell M ATCH ! to ignore all peaks in reference patterns
with 2theta-values higher than the right-most peak in the unknown pattern. You can do this by
activating the option ”Restrict to experimental range”. Please click the corresponding toolbar button
to the right of the Results List. The FoM-values of all entries will change immediately (Fig. 61).

Fig. 61: After you have activated the ”Restrict to experimental range” option, the FoM values of all
entries in the results list have been recalculated automatically. Note the small light-red bar at the
right bottom of the diffraction pattern, indicating that peaks of reference patterns in this range will
not be included in the FoM calculation.

Why is it useful to have this ”Restrict to experimental range” option? In our example, the fact that
there are no peaks in the unknown diffraction pattern with 2theta values larger than the currently
right-most peak simply arises from the fact that the diffraction data have only been collected up
to this 2theta angle. If they had been collected even to larger angles, more peaks most probably
would have been detected as well.
However, in other cases (especially with samples revealing a low scattering power, e.g. organic
samples) there are generally no more peaks detected to the right of the unknown diffraction
pattern, even if this range had been scanned. In these cases, reference database entries which
have peaks to the right of the right-most peak in the unknown pattern are most probably not
matching. In order to account for this in the FoM calculation, the (mis-)matching of these peaks
has to be included.
Let’s summarize: If you have a sample with low scattering power, you should disable the ”Restrict
to experimental range” option, in order to prevent entries with peaks at larger 2theta-values to be
present at the top of the Results List. If you have a sample with large scattering power, you should
enable this option so that you do not miss corresponding reference patterns which also have peaks
at high 2theta-angles.
Please focus on the Results List at the top of the screen: The order of the entries has been changed
according to the recalculated FoM-values. Only few entries other than Corundum, Calcite or Quartz
44 Tutorial

are left.
The basis on which the FoM is calculated has been changed significantly by this step. Hence, it might
be a good idea not only to apply it to the entries already present in the Results List but to perform a
complete new search-match operation with the new settings, in order to see if there are more entries
affected by this change. Please press ”Ctrl+M” or click the corresponding toolbar button. As you
see, the list of matching entries has not changed significantly.
There are only a few steps left to finish your phase identification. As you see, there is more than
a single entry present for some phases in the Results List. We will use a M ATCH !-feature called
”automatic residual searching” in order to easily identify all matching phases while having only a
single entry for each phase. Please activate this option now by clicking on the corresponding toolbar
button to the right of the Results List.
As you see, the entry with the best (highest) figure-of-merit belongs to the phase SiO2 (Quartz low).
Please double-click on the corresponding line in the Results List to select it as ”matching”. Note
that the remaining entries belonging to the same phase have vanished, caused by the active ”residual
searching” option (Fig. 62).

Fig. 62: The first phase (SiO2 , Quartz) has been selected as ”matching”.

Now you can clearly identify the second phase being Corundum (Al2 O3 ). Unfortunately, the cor-
responding column ”Quant.” of the first Corundum entry indicates (”n.a.”) that this entry does not
contain the parameter I/Icor required for (semi-)quantitative phase analysis. Since we would like
to demonstrate this feature in this session as well, please look for the next entry Al2 O3 down the
Results List for which the I/Icor value is available, and double-click on the corresponding line. In
doing so, you have selected this entry as matching as well.
The next ”unmatched” line in the Results List belongs to an entry describing the phase Calcite
(CaCO3 ). Please double-click on the first corresponding entry which contains an I/Icor value, like
you have done before for Quartz and Corundum.
Only a single unmatched entry (Iron Oxide (Wuestite)) is left. With regard to its low FoM value it is
not very likely that this phase is present in the sample, so the actual phase identification procedure
has been finished (Fig. 63).
At this point you can see why we wanted you to select certain entries of the matching phases:
Since all matching entries contain I/Icor values, the weight-percentage of the three phases in the
unknown sample can be calculated (semi-)quantitatively using the so-called ”Reference Intensity
 Tutorial 45

Fig. 63: The identification of phases in the unknown sample is complete. Note the column ”Quant.
(%)” in the Results List in which the weight percentage of the matching phases in the sample is
given.

Ratio” method. Please have a look at the column ”Quant. (%)” in the Results List (to the left
of the FoM column): Here you can see that your sample contains about 58% Corundum (weight-
percentage), 38% Calcite and 4% Quartz.
There is nothing left to do but printing the report. While in the previous session you have done this
using the ”Finished” dialog, you will now learn about an alternative: Please display the report by
selecting the ”Report” command from the ”View” menu or clicking the corresponding toolbar button
to the right of the Peak List. The report will be displayed instead of the Peak List in the pane on the
lower right-hand side. Afterwards, please click on the ”Printer” button in the same toolbar, select
your printer in the corresponding dialog and press ”Print”. If you want to re-display the Peak List
or view the datasheet of an entry, you should click on the corresponding button in the toolbar to the
right (or use the commands in the ”View” menu). That’s it!
The ”half an hour of no disturbance” has just passed when your assistant enters your office. With
royal self-confidence you hand the printed report to him and lean back in your comfortable armchair,
watching the triumphant smile on his face giving way to a resentful frown...
46 Tutorial

Session 4: Real Life

At this stage you already have got some practice, so we will come to a more realistic example.

Now that you have managed to identify the phases in sessions 1 and 3 (which were a little bit
artificial indeed), you feel like testing your skills on a realistic example. Fortunately, you recently
heard about some specialist scientists organizing a search-match round robin25 . Once you have
found the corresponding webpage26 you realize that the round-robin has already reached its second
step: The elements present in the samples have been revealed. One of the four ”unknown” phases
offered contains the elements Pb, S, O, H and trace C; you decide to try this one.
Please start M ATCH ! if it is not already running; otherwise open a new document by selecting the
”New” command from the ”File” menu (or pressing the corresponding toolbar button).
Once M ATCH ! is displaying the empty new document, you have to import the diffraction data.
Please click on the appropriate toolbar button, then select the file ”session4.dat” (file type: ”Profile
(start, step, end, intensities) (*.dat)”) in the ”Tutorial” subdirectory of the M ATCH ! program direc-
tory and click ”Open”. In the ”Experimental Details” dialog, please accept the default wavelength
1.541874 Å (Cu Kα) by clicking ”OK”. M ATCH ! will now display the diffraction data (Fig. 64).

Fig. 64: MATCH! displaying the diffraction data from the ”Search-Match Round Robin”.

Similar to tutorial session 3, there is additional information available about the sample: The ele-
ments present in the unknown sample are given to be Pb, S, O, trace C, and H. We should use this
information right in the first search-match operation. As has already been mentioned, information
restrainting the set of possible candidate entries is entered in the ”Restraints” dialog. Please open it
either by clicking on the corresponding toolbar button (in the main toolbar at the top), by pressing
”Ctrl+R” on your keyboard, or by selecting the command ”Restraints” from the ”Search” menu.
Similar to session 2, the chemical composition (in our case the elements present in the sample: Pb,
S, O, H and trace C) is entered on the first tabsheet. From a chemical point of view it is reasonable
to assume that Pb should be present in all phases present in the sample. The rest of the elements may
be present, however, they do not necessarily have to. All other elements of the periodic table must
not be present according to the round-robin information.
25 In fact, this example has been taken from the ”Search-Match Round Robin - 2002”, organized by J.-M. Le Meins, L.M.D.

Cranswick and A. Le Bail in summer 2002.

26 http://sdpd.univ-lemans.fr/smrr
 Tutorial 47

This information has now to be entered on the first page of the restraints dialog; we will give here
a short repetition of the usage of the periodic table: For each element you can define four states,
presented as colors:

green ”All” elements with background in green have to be present in each resulting entry.

blue ”Any” (at least one) of the elements with blue background has to be present in each resulting
entry.

yellow The presence of elements with yellow background is ”Optional”. They may be present, but
do not necessarily have to.

red ”None” of the elements marked in red may be present, or, in other words, entries in which at
least one of these elements is present are excluded from the resulting answer set.

By default, all elements are marked as ”optional” (yellow). Since we have only few elements which
may be present at all, we will in the first step switch all elements to ”None” (red) and change the
state of our elements afterwards. Please press the ”Toggle” button in the lower center of the dialog;
all elements will be switched to ”None” (red) (Fig. 65).

Fig. 65: The states of all elements have been switched to ”None” (red background). None of these
elements can be present in the resulting entries.

Now you have to change the status of the elements that are supposed to be present in the unknown
sample. At first, we will change the status of Pb to ”All” (green). Please make sure that ”All”
(green) is selected in the ”Restrainting mechanism” box, than click on Pb in the periodic table. The
background of Pb will be changed to green; Pb has to be present in all resulting entries. The rest
of the elements (H, C, O and S) may be present optionally, so please mark the ”Optional” (yellow)
setting as ”Restrainting mechanism”, then click on the elements H, C, O and S. Your dialog should
now look similar to Fig. 66.
All information you have about the unknown sample has now been entered, so please start the
database retrieval by clicking ”Retrieve” at the bottom of the dialog. A message window will be
displayed indicating the number of entries that will result from the application of the restraints (Fig.
67).
Please accept the new answer set by clicking ”Accept”. M ATCH ! will display a progress windows
while the new entries are loaded. Afterwards, the restraints buffer (and also the Results List) contain
the list of entries matching your restraints. You should note the funnel/filter symbol which has
appeared in the left corner of the status bar: The restraints buffer now contains 321 entries; all
48 Tutorial

Fig. 66: You have finished entering the restraints for this example: The element Pb has to be present,
the elements H, C, O and S may be present optionally in the resulting entries.

Fig. 67: This message window indicates that 321 entries will result from the application of the
restraints you have entered. The resulting entries will both be transferred to the restraints buffer and
loaded into the Results List.

subsequent search-match operations will consider only these entries and no longer the full reference
pattern database (at least not until you perform a new retrieval or execute the ”Clear Restraints”
command from the ”Search” menu).
There is one additional point you should note before starting the search-match operation: The ex-
perimental diffration pattern has been measured only up to 2theta ≈ 90◦ which is not an overly large
value for inorganic compounds. This issue has already been discussed in the previous session (p.
43): low FoM-values may be obtained even for matching phases if their reference diffraction pattern
provides peaks at higher angles. As has already been mentioned, this problem generally applies to
organic compounds (low scattering power) much less than to inorganic compounds (high scattering
power).
In order to correct for this problem, all reference pattern peaks with 2theta-values higher than the
right-most peak in the unknown pattern must be ignored. Please activate the option ”Restrict to
 Tutorial 49

experimental range” by clicking the corresponding toolbar button to the right of the Results List.
It is now time to perform the actual search-match process based on the entries resulting from the
restrainting operation. Similar to the previous sessions, you will let Match! perform the raw data
processing automatically. Please press the ”Search-Match” toolbar button (or select the ”Search-
Match” command from the ”Search” menu). After a few seconds, the result will be displayed; your
screen should look similar to Fig. 68.

Fig. 68: The result of the search-match operation based on the entries resulting from the restrainting
is displayed.

Let’s have a closer look at the resulting entries: Please mark the line in the Results List corresponding
to the best-matching entry, compare the diffraction pattern to the one of the unknown sample, and
watch the Peak List to the right as well. Afterwards, proceed to the second-best-matching entry etc.
When you come to the entry with entry number 00-023-0333 (Pb5 O4 SO4), you will note that there
are quite some peaks of the PDF entry which could not be matched to the unknown pattern, e.g. at
12.09◦ 2theta. This can either be seen from the diffraction pattern in which there is no ”connection”
line between the bar indicating the PDF entry’s peak position and the peak positions of the unknown
pattern, or, more clearly, in the Peak List to the right of the screen: The corresponding peak is marked
in red (Fig. 69).
The Peak List is a tabular tool for the comparison of diffraction patterns. It displays a list of all
peaks of the unknown pattern (by default 2theta and intensity values), along with the peaks of
all marked and selected entries. Here you can easily examine the agreement between individual
peaks.
The list generally provides a line for each individual peak position in the marked and selected
entries. However, if a peak of a reference database entry has been correlated to a peak of the
unknown pattern, there is only a single line for both of them. In this case, the 2theta-value in the
left column is the 2theta-value of the unknown pattern. You can learn about the corresponding
2theta-value of the reference database pattern’s peak by moving the mouse pointer over the cor-
responding table element: After a few moments, the 2theta value will be displayed as a so-called
”hint”.
In the Peak List, you also see a variety of peaks with background colors in various green shadings.
Generally, the green background color indicates that the corresponding peak has been correlated
to the peak in the unknown pattern presented in the same line of the Peak List. The better the
agreement of the 2theta-values of the correlated peaks, the more intense the green color. If the
agreement is worse, the green color will be shaded until it is close to grey. Peaks outside the
range of the unknown sample’s diffraction pattern are indicated by a blue background color.
In order to inspect the peak correlations in the diffraction pattern, it is generally advisable to use
M ATCH !’s zoom and tracking features. As an example, we will examine the region around the first
unmatched peak of pattern 00-023-0333 in the range 10◦ -20◦ 2theta.
50 Tutorial

Fig. 69: Visual examination of the agreement between the diffraction pattern of entry 00-023-0333
and the one of the unknown sample. You will note that there are quite some PDF entry peaks which
have not been correlated to peaks of the unknown pattern, e.g. at 12.09◦ 2theta. This can be seen
in the diffraction pattern by the missing correlation lines between the peak position bars of the two
patterns, or, more clearly, in the Peak List to the right where the corresponding peaks are marked in
red.

Please activate the ”Zoom” mode by clicking on the ”Zoom” button (the magnifying glass) in the
toolbar to the left of the diffraction pattern. Afterwards, move the mouse inside the diffraction pattern
to the left border of the region you would like to zoom (10◦ 2theta)27 . Press the left mouse button
and keep it pressed while moving the mouse to the right border (appr. 20◦ 2theta), and finally release
the button. M ATCH ! will zoom into the corresponding region, automatically adjusting the intensity
axis so that the highest peak reaches to the top of the diffraction pattern pane (Fig. 70).
As you see, the peak at 12.09◦ 2theta simply could not be correlated because the peak detecting
algorithm was not sensitive enough: The peak (and some others) can clear be seen in the raw (profile)
data. In order to correct this, we will repeat the peak searching procedure and adjust the sensitivity.
Please select the ”Peak search” command from the ”Pattern” menu, click the corresponding toolbar
button or simply press ”Ctrl+P” on your keyboard.
In contrast to the automatic rawdata processing as it has been carried out when you executed the
”Search-Match” command earlier in this session, you now have the possibility to adjust the sensi-
tivity of the peak search routine: M ATCH ! displays a corresponding window with a slider control
(Fig. 71). Simply move the slider up and down using the mouse or keyboard (up and down cursor
buttons) and watch the diffraction pattern: When the slider is set close to the maximum sensitivity,
the peak at 12.09◦ 2theta will be detected, indicated by the blue bar at the corresponding position.
At the same time, the FoM value in the Results List will increase.
Please adjust the peak search sensitivity to its maximum by moving the slider to the upper limit (or
simply press ”Pos1” on your keyboard), and finish the peak search process by clicking ”OK” (which
will also close the window).

27 You might want to use the mouse pointer coordinates which are displayed in the status bar at the bottom of the window

as a guide.
 Tutorial 51

Fig. 70: After having zoomed into the diffraction pattern, you can see clearly that e.g. the peak at
12.09◦ 2theta could not be correlated just because the automatic peak detector was not sensitive
enough to detect it.

Fig. 71: You can adjust the sensitivity of the peak search routine by moving this slider. While you
move the slider up and down, the pattern graphics as well as the Results List and the Peak List will
be updated automatically.

Please note that the peak at 15.12◦ 2theta is not detected even with maximum sensitivity. The
reason is that this peak is only visible as a shoulder of the peak at 15.34◦ 2theta. The current
peak searching algorithm of M ATCH ! is not yet able to correctly detect peaks in shoulders. An
accurate detection of shoulders requires profile fitting, a feature which will be implemented in
M ATCH ! not before version 2.0. See below how shoulder peaks can be handled in the current
M ATCH ! version.
You should now inspect other regions of the pattern for missing peaks. This can easily be done by
using M ATCH !’s zoom/track functionality. Please click on the ”Zoom/Track” button in the toolbar
to the left of the diffraction pattern. The mouse cursor inside the diffraction pattern will change.
You can now simultaneously zoom into interesting parts of the pattern as well as scroll through the
pattern: If you move the mouse up and down while keeping the left mouse button pressed inside the
diffraction pattern, M ATCH ! will zoom into (mouse up) or out (mouse down) of the region around
the center of the pattern image. If you move the mouse to the left or right while keeping the left
button pressed, you can scroll through the diffraction pattern to the left or right.
Please go ahead and try! Scroll through the entire pattern, focusing on interesting parts (e.g. where
you suspect a missing peak), and zoom out on parts where there are no interesting details in order to
scroll more quickly.
52 Tutorial

If you would like to edit the peaks during your investigation, you can do so. Please read the
corresponding chapters ”Peak editing (diffraction pattern)” and ”Peak editing (Peak List)” in the
online help.
When you have finished inspecting the diffraction pattern, you can leave the ”Zoom/Track” mode
by clicking on the ”Default” button in the toolbar to the left of the diffraction pattern. You should
perhaps also restore the default viewing of the complete pattern by clicking on the ”Zoom out” button
in the left toolbar.
At this stage it is a good idea to perform a new search-match operation, since the base of the FoM
calculation (the peak data of the unknown pattern) has changed: The FoM of some reference patterns
might have increased above the lower limit so that they are now present in the Results List. Please
click on the corresponding toolbar button or press ”Ctrl+M” on your keyboard.

Fig. 72: The second search-match process has been finished.

When you have a look at the result (Fig. 72), you will see that similar to the previous session there
are some phases represented by more than a single entry. Hence, we will again use the ”Automatic
Residual Searching” facitility. Please activate this option now by clicking on the corresponding
toolbar button to the right of the Results List.
Afterwards, please double-click on the first line below ”Experimental pattern” in the Results List
containing an entry for the phase ”Lead Oxide Sulfate”, hereby selecting this phase as matching
(Fig. 73).
The second-best matching phase is Lead Oxide (PbO), so please select this entry as well by double-
clicking on the corresponding line (Fig. 74). The remaining entries belonging to the same phase will
vanish. Afterwards, no more candidate entries (not selected entries) are left; the phase identification
has been finished.
There is one important issue about automatic residual searching you should always keep in mind:
The remaining entries depend on the order of selection! Hence, it is good practice to select the
entries with few peaks prior to the ones with many peaks.
In fact, we have been a little bit careless in this session concerning this point: The diffraction
pattern of Pb5 O4 SO4 contains much more peaks than the one of PbO. Nevertheless, in our case
the result would be the same if we selected PbO first and Pb5 O4 SO4 afterwards.
At this point, you have finished this tutorial session. If you like, you can now either open and print
the report directly, or open the ”Finished” dialog and set the corresponding options similar to the
first two sessions.
Nevertheless, we should mention that there are small amounts of one or two more phases present in
 Tutorial 53

Fig. 73: The first phase (Pb5 O4 SO4 ) has been selected as ”matching”.

Fig. 74: Two matching phases have been identified to be present in the sample from the search-match
round robin.

the sample which have not been identified in this session. A more detailed analysis of the diffraction
pattern than we can describe in a tutorial session would be required to identify them. One reason is
that the current peak searching routine of M ATCH ! is unable to detect peak shoulders, as has already
been mentioned. An accurate detection of shoulders requires profile fitting, a feature which will be
implemented in M ATCH ! not before version 2.0.
With the current version, there are three possibilities how this can be handled:

• Peak search option ”Detect shoulders”: You can activate the ”Detect shoulders” option
in the ”Peak Search Sensitivity” dialog. In this case, the shoulders detected by the second
54 Tutorial

derivative method will also be added as peaks. However, this is not a very accurate method
and may result in large numbers of ”shoulder peaks” detected even with minimum sensitivity.
• Search-match option ”Use Profile”: In addition to the peak positions and intensities, M ATCH !
is also able to use profile data (if present) in the calculation of the figure-of-merit (FoM). If
the ”use profile” option is active, M ATCH ! compares the profile intensity to the peak intensity
of the database pattern, even if no peak has been detected at the corresponding position in
the unknown sample’s diffraction pattern. As a result, a ”missing peak” has a much lower
negative influence on the figure-of-merit.
• Manual peak editing: The best way to cope with missing or surplus peaks is still to visually
inspect the diffraction pattern on your own and to decide about the presence or absence of
a peak guided by both scientific experience and intuition. We recommend to use M ATCH !’s
”zoom” and/or ”zoom/track” facility to visualize parts of the diffraction pattern, and to add or
delete peaks in the pattern graphics using the mouse.
Please read the corresponding pages in the online help, e.g. by searching for the keywords
”peak editing”, ”zoom” or ”zoom/track” in the index. The online help index can be opened
by pressing the ”F1” key when M ATCH ! is running (which will open the online help) and
selecting the ”Index” tabsheet in the corner on the upper left-hand side of the online help
window.
 Tutorial 55

Session 5: Automatic Phase Identification

This tutorial is dedicated to a feature of M ATCH ! designed for ”routine” phase identifications
from powder data.

Generally, it is quite difficult to automate phase identification from powder diffraction data due to
the crucial step ”selection of matching entries from the list of candidates”. As has already been
mentioned, this selection requires some human experience in most ”real-life” cases which can’t
easily be transferred to a computer program. However, in some specific situations a simple algorithm
called ”stair criterion” can be applied for the automatic selection of matching candidates.
The stair algorithm works as follows: Starting with the entry revealing the highest figure-of-merit
(FoM) value, M ATCH ! analyzes the differences between the FoM values of subsequent entries.
If the difference between two entries is significantly higher than the average of the previous
differences (the so-called ”stair”), M ATCH ! assumes that all entries down to this FoM value are
present in the sample.
Of course, this works only for really simple cases where only one or two dominant phases are
present. Hence, this facility is only appropriate for simple cases and some routine applications.
There are two issues which help to apply the algorithm:

• The sample contains only one or two phases.

• The quality of the diffraction data is rather good.

If these assumptions apply to your ”problem”, M ATCH ! is able to perform a complete automatic
phase identification which might proceed as follows: Immediately after you have imported the
diffraction data file, M ATCH ! processes the raw data, corrects for potential 2theta-errors, performs
the search-match calculation, and finally selects the matching entries.
In order to demonstrate the automatic phase identification, we will now (unlike the previous tutorial
sessions) first prepare M ATCH ! for the task and come to the actual problem later on. Please perform
the following steps:
Please start M ATCH !, or open a new document by selecting the ”New” command from the ”File”
menu (or pressing the corresponding toolbar button). Afterwards, open the ”Options” dialog either
by using the corresponding command from the ”Tools” menu, or by clicking on the button in the
main toolbar at the top. Afterwards, select the ”Automatic” page by clicking on the corresponding
tabsheet header at the top, and change the ”Automatic” options according to Fig. 75.
Please review the selected options from the top: According to the second option, the diffraction
data which have been imported will automatically be processed as well as corrected for poten-
tial 2theta errors (third option). Afterwards, the search-match calculation will be automatically
initiated (option 5), followed by an automatic selection of matching entries (option 6).
You should disable the ”Save as defaults” box in the corner on the lower left-hand side of the dialog,
so that these options only apply to the current document/session. Afterwards, close the dialog by
clicking ”OK”.
M ATCH ! is now prepared for automatic phase identification, so let’s try an example:
Quite frequently, the label of a bottle containing some powder gets lost in your laboratory. It is
your task to quickly identify the substance and stick a new label to the bottle before your boss gets
to hear about it. The procedure is always the same: Quickly prepare the sample, measure its X-
ray diffraction pattern and identify the phase from it. We will now use M ATCH !’s automatic phase
identification facility in order to perform this task:
The only thing you actually have to do is import the diffraction pattern, so please click the corre-
sponding toolbar button. In our case, the diffraction data are present as a Stoe raw file, so please
make sure that the file type ”Stoe Raw data (*.raw)” is set at the bottom of the ”Import Pattern”
dialog once it has opened. Afterwards, select the file ”session5.raw” from the ”Tutorial” folder28
and click ”Open”. That’s it !
28 The ”Tutorial” folder is placed in your M ATCH ! program directory, e.g. ”C:\Program Files\Match!\Tutorial”.
56 Tutorial

Fig. 75: These option settings will lead to a fully automatic phase identification.

All remaining steps will be carried out by M ATCH ! automatically: You can see that the search-match
will start right away once the raw data have been processed automatically. Afterwards, M ATCH ! will
automatically select the matching phases according to the ”stair criterion” (Fig. 76).

Fig. 76: MATCH! has automatically identified your sample as sodium oxalate.

As can clearly be seen from the entry in the Results List which has been selected as ”matching”, the
unknown powder in the bottle is sodium oxalate, so you can quickly write a new label and attach it
to the bottle. You might also want to finish the phase identification as usual, e.g. using the ”Finish
Match!” dialog (command ”Finished” in the ”File” menu), printing the Report or saving the current
document.
In extreme cases, it is even possible to open the ”Import Pattern” dialog automatically each time
M ATCH ! is executed or a new document is opened. Besides this, you can finish M ATCH ! au-
tomatically using the appropriate options in the ”Finish Match!” dialog. Both options can be
activated on the ”Automatic” page of the ”Options” dialog.
 Tips & Tricks 57

Tips & Tricks

Questbox Handling

A questbox can be opened from the ”Restraints” dialog by clicking on the blue magnifying glass
buttons to the right of the input lines. It provides a list of all values which are known for a particular
database field. You can easily select the value(s) you are interested in by clicking on the corre-
sponding lines. Besides this, you can shorten the search for a particular value/line by first clicking
the first line and then rapidly typing the first few letters. For instance, if you are looking for an
author ”Stolpovskaya V.”, you can simply type stolp without pausing between the letters and the
corresponding line will instantly be displayed.
If you made a mistake by typing a wrong letter, simply wait for two seconds (which will automati-
cally clear the input buffer) and try again.

Where to get Help

M ATCH ! provides a context-sensitive online help: If you press the F1 key on your keyboard,
M ATCH ! will display a helping text depending on your current situation (e.g. which dialog is
currently open or which menu item is highlighted). If neither a dialog box is open nor a menu item
is highlighted, pressing of the F1 key generally opens the help page for the part of the program win-
dow over which the mouse cursor is currently placed (e.g. toolbar). However, this is not true if the
mouse cursor is currently placed over one of the three major working areas of the M ATCH ! window:
Results List, Diffraction pattern and Peak List. In these cases, the online help will be opened at the
”Welcome” page.
A special mode, the ”Help mode”, is activated by clicking this button in the main toolbar at the top
of the M ATCH ! window. This is an alternative method of getting context-sensitive help: When this
mode has been activated, the mouse cursor changes to a symbol consisting of standard arrow and
question mark. In this mode, you will get context-sensitive help if you click on a certain item of the
M ATCH ! window, e.g. the diffraction pattern, the Results List or a toolbar. The Help mode ends
automatically when you get help for a clicked item.

Uninstalling

If you would like to remove M ATCH ! from your PC, please close all program windows first. Af-
terwards, click on the Windows ”Start” button, then click on ”Programs29 ”, and finally select the
command ”Uninstall Match!” from the ”Match!” subfolder.
Alternatively, you can also open the ”Control Panel” from the ”Settings” folder in the Windows
”Start” menu. Afterwards, double-click on ”Software” (on some operating systems called ”Add/Remove
Programs) in order to bring up the normal Windows software installation dialog. In the list, please
mark ”Match!”, then click ”Change/Remove”. As soon as the uninstall program has been opened,
please click ”Ok” in order to remove M ATCH !.
Note: At the end of the uninstalling procedure, you will get the message that ”not all elements
could have been removed”. This is caused by the M ATCH ! index files which have been created by
M ATCH ! itself. These files are not part of the installation package; hence they cannot be removed
automatically. Please delete the complete ”Match!” folder in your ”Program Files” directory using
e.g. the Windows Explorer.

29 The actual names and commands may vary depending on the language of your Windows operating system.
58 Tips & Tricks

Frequently Asked Questions (FAQ)

This section provides an overview over the most common questions along with the corresponding
answers:
I would like to add own diffraction data to the user database. Does this affect my PDF instal-
lation ?
No. The user database is stored independent from the PDF database in a separate directory. M ATCH !
accesses the PDF in ”read-only” mode; i.e. your PDF is not affected in any way. The combina-
tion of PDF and own (user database) entries is achieved by creating combined index files, which
themselves are stored in a separate directory.
Is it possible to read document (*.mtd) or answer set (*.mta) files created by version 1.1 on a
version 1.0 installation ?
No. Due to the new PDF entry numbering scheme supported by M ATCH ! version 1.1, the document
structure has changed. In case of similar problems you should update the version 1.0 installation to
version 1.1 (which is free-of-charge; p. 59).
 Support 59

Support

In case of trouble when using M ATCH !, please pay attention to the following hints:

• If you do not know how to operate in a dialog window, carefully read all information in the
window. Make sure that you understand the meaning of the buttons, input fields, lists, etc.
Look at the way several functions are grouped into frames and read the frame titles, too.
• Press the F1 key (which will open the online help) and examine the context sensitive help text.
Especially read the items mentioned under Note: and See also: Check the help jumps, too,
which are underlined like links in a web browser.
• Look for appropriate keywords in the Help Index, and use the free-text search facility of the
online help.
• If you do not know how a command in a pulldown menu operates, press the F1 key when the
corresponding command is highlighted. This will open the help page for this command or its
context.
• If you do not find a command, use the Help Index (Index tab on the Match! Application
Help window) to get an alphabetic list of search items.
• Visit the M ATCH ! webpage at:

http://www.crystalimpact.com/match/update.htm

This page offers the latest versions of online help files, sample files, and software patches for
the executables .
• If this page does not give you an answer, or if the trouble is caused by an error in the software
(a ”bug”), send an e-mail to [email protected]
Or - if you are not connected to the internet - send a fax to: ++49 - 2 28 - 9 81 36 44
or write to:
Crystal Impact GbR
Postfach 1251
D-53002 Bonn
Germany

Please describe how the bug can be reproduced as detailed as possible, and attach possibly
needed files (e.g. diffraction data) !
60 License Agreement

License

License Data

The data of the licensee are contained in the file ”yourlicense.lic”, protected by a binary code. This
file must be present in the Match! program directory; otherwise, Match! will refuse operation.
Some license data are already displayed on the splash screen which opens when Match! is executed.
You can view your full license data in the ”About Match!” window which can be opened from the
”Help” menu.
In the same window, you can also determine the version of Match! you are currently using. This
information is helpful if you would like to check for updates on the corresponding webpage:

http://www.crystalimpact.com/match/update.htm

License Agreement

End-User License Agreement for

MATCH! - Phase Identification from Powder Diffraction -
between you and CRYSTAL IMPACT
- Important information! Please read carefully -

The software product mentioned above (the ”Software Product”) includes media in electronic as well
as printed form (installation disk(s), online help, and user manual).
Before proceeding with the installation and/or use of this software, read the following terms and
conditions of this license agreement and limited warranty carefully (the ”Agreement”).
By installing or using this software you indicate your acceptance of this agreement. If you do not
accept or agree with these terms, you should not install or use this software.

Grant of License

This Software Product is owned by Dr. K. Brandenburg & Dr. H. Putz GbR (”CRYSTAL IMPACT”)
or by its suppliers and is protected by copyright law and international treaty provisions. This agree-
ment does not provide you with title or ownership of the Software Product, but only a right of limited
use. If you have acquired one or more special licenses ”for use in academic institutions only”, you
are restricted to use these licenses at schools, universities, or other non-commercial researching and
educational institutions, exclusively.

Restrictions

Number of Users

The number of installations at a time depends on the license type:

• For single licenses, the number of installations is limited to the number of licenses you have
purchased. You are not allowed to install the Software Product on a file server for being used
by more than one person per license at a time.
• In case you purchased a site license, you can install the Software Product on an unlimited
number of PCs within one institute or department. You are also allowed to install the Software
Product on a file server if access to the program is limited to the corresponding institute or
department.
 License Agreement 61

Reverse Engineering

You are not permitted to disassemble or reverse compile the Software Product for the purpose of
reverse engineering.

Copying

You are not permitted to forward copies of the Software Product to any third person. Copies of the
Software Product may be made for personal archival or backup purposes only.

Rental or Leasing

You are not permitted to rent or lease the Software Product.

Alienation

You are permitted to alienate the Software Product, only in whole but not in part, provided that you
have destroyed all backup copies of the Software Product, and the new user will conclude a license
agreement with CRYSTAL IMPACT without additional royalty.

Copyright

All title and copyrights in and to the Software Product, the accompanying printed materials, and any
copies of the Software Product, are owned by CRYSTAL IMPACT or its suppliers. The Software
Product is protected by copyright laws and international treaty provisions. Therefore, you must treat
the Software Product like any other copyrighted material except that you may make one copy of the
Software Product solely for backup or archival purposes.

Limited Warranty

This Software Product is provided ”AS IS” without warranty of any kind either expressed or im-
plied, including but not limited to the implied warranties merchantibility and fitness for a particular
purpose. The entire risk as to the quality and performance of the Software Product is with you.
CRYSTAL IMPACT does not warrant that the functions contained in the Software Product will meet
your requirements or that the operation of the software will be uninterrupted or error free.

Limitation of Remedies and Liability

In no event shall CRYSTAL IMPACT, or any other party who may have distributed the Software
Product as permitted above, be liable for damages, including any general, special, incidental, or
consequential damages, arising out of the use or inability to use the Software Product (including,
but not limited to, loss of data or data being rendered inaccurate or losses sustained by you or third
parties or failure of the Software Product to operate with any other products), even if such holder or
other party has been advised of the possibility of such damages.
The cumulative liability of CRYSTAL IMPACT to you for all claims relating to the Software Prod-
uct, in contract, tort, or otherwise, shall not exceed the total amount of license fees paid to CRYSTAL
IMPACT for the relevant Software Product. The foregoing limitation of liability and exclusion of
certain damages shall apply regardless of the success or effectiveness of other remedies.
62 Index

Index
A D
activation of modified user database, 24 dat files, 26
add peak data as new user database entry, 23 data field values, 36
add user database entries, 22 data of your license, 60
adding entries to user database, 14 data sheet printing, 30
additional information about the sample, 46 data sheet viewing, 30
additional restraints, 46 data smoothing, 2
address of Crystal Impact, 59 database for user patterns, 14
advanced example, 40 database indexation, 4
agreement of 2theta values, 49 database indexing, 24
Al2 O3 , 40 database of own diffraction data, 14
alienation, 61 database of reference patterns, 4
All elements, 33, 47 database retrieval, 32
alpha 2 stripping, 2 DBWS files, 26
analysis of peak correlation, 50 dependence on selection order, 52
AND, 37 detection of peak shoulders, 53
Answer set -> Restraints (command), 38 dialog for input of restraints, 46
Any elements, 33, 47 dif files, 17, 26
automatic data processing, 55 diffraction data (manual input), 15
automatic phase identification, 55 diffraction data formats, 26
automatic raw data processing, 28 diffraction data import, 17, 26
automatic residual searching, 44, 52 diffraction pattern calculation, 19, 22
diffraction pattern viewing, 29
B discard PDF database usage, 13
background color, 49 do no longer use PDF, 13
background subtraction, 2
E
basics, 2
e-mail address, 59
Bruker raw data files, 26
editing of peak data, 52
buffer (restraints), 38
editing peaks, 54
element status, 33, 47
C
elements in the sample, 33, 47
CaCO3 , 40
elements known, 46
calcite, 40
empty restraints buffer, 38
calculate diffraction pattern, 22
end-user license agreement, 60
calculation of powder diffraction pattern, 19
ENDEAVOUR peak data files, 17, 26
checking for updates, 59, 60
entries matching the restraints, 35, 47
chemical composition, 46 entry data viewing, 30
CIF import, 22 entry numbers, 17
clear restraints, 48 error correction, 2
clear restraints buffer, 38 excluded elements, 33, 47
color, 49 experimental details dialog, 27
command execution, 26 export peak data to user database, 23
contact information, 59
context-sensitive help, 57 F
coordinates of mouse cursor, 50 F1 key, 57
copying of Match, 61 factory settings, 26
copyright, 61 FAQ, 58
correlation of peaks, 50 fax number, 59
corundum, 40 figure-of-merit, 2, 29
Corundum factor, 44 figure-of-merit color representation, 29
create user database, 14 file formats, 26
creating a new document, 32, 55 file import, 26
Crystal Impact, 59 file server installation, 60
crystal structure data, 19 file type, 40
cursor coordinates, 50 file type selection, 26
 Index 63

finish using PDF, 13 manual peak editing, 54

finishing phase identification, 30 Match
FoM, 2, 29 software, 2
FoM color representation, 29 updates, 59, 60
FoM ranking, 2 version, 60
fragment search, 34 matching entries, 35, 47
frequently asked questions, 58 matching entries selection, 30
full reference database, 48 matching entries/phases, 2
full reference database search-match, 38 menus, 26
Mineral subfile, 40
G minimum system requirements, 3
grant of license, 60 mixture of phases, 40
modified user database activation, 24
H multiple phases, 40
handling of questboxes, 57
help, 57, 59 N
new document, 32, 55
I new entries in user database, 14
I/Icor values, 44 new user database entry from current peak data,
ICDD contact information, 4 23
ICDD PDF numbering scheme, 17 number of users, 60
ICDD PDF-4, 5 numbering scheme for entries, 17
import file formats, 26
import of CIF-files, 22 O
import of colleague’s user database, 22 opening of new document, 32, 55
import of diffraction data, 17, 26 opening screen, 60
import own diffraction data, 4 Optional elements, 33, 47
importing diffraction data, 40 options (factory settings), 26
index files, 4 OR, 37
indexation of database(s), 4 order of selection, 52
indexing of reference pattern database, 24 overview, 2
input of elements, 33, 47 own diffraction pattern database, 14
installation on file server, 60
internet, 59 P
PANalytical peak data files, 17, 26
K PANalytical raw data files, 26, 40
keyboard shortcuts, 26 pattern database, 4
known elements, 46 pattern viewing, 29
PDF and User Data installation, 7
L PDF database, 4
leasing, 61 PDF database purchase information, 4
Li2 TbF6 , 26 PDF database retrieval, 32
license (single), 60 PDF database updating, 13
license (site), 60 PDF database usage, 13
license agreement, 60 PDF entry numbers, 17
license data, 60 PDF only installation, 5
license file, 60 PDF subfiles, 40
limitation of 2theta-range, 43 PDF usage finished, 13
limitation of remedies and liability, 61 PDF-2 to PDF-4 upgrade, 13
limited warranty, 61 PDF-4 installation, 5
list of data field values, 36 PDF-4 usage, 5
list of results, 28 peak correlation analysis, 50
logical combination of answer sets, 37 peak data to user database export, 23
low scattering power, 43 peak editing, 52, 54
lower/upper case letters, 34 Peak List, 49
peak list, 2
M peak search, 50
mailing address, 59 peak search sensitivity, 50
manual input of diffraction data, 15 peak searching, 2
64 Index

peak shoulder detection, 53 Search-Match Round Robin, 46

peaks to user database (command), 23 second retrieval, 37
periodic table, 33, 47 selecting matching entries/phases, 30
phase identification procedure, 2 selection of matching phases, 2
Philips raw data files, 40 selection order, 52
Philips/PANalytical peak data, 17, 26 semi-quantitative analysis, 44
Philips/PANalytical raw data, 26 sensitivity of peak search, 50
pks file, 17, 26 session saving, 30
powder diffraction pattern calculation, 19, 22 shortcuts, 26
printing of data sheet, 30 shortcuts in questboxes, 57
printing of report, 30, 45 shoulder peaks, 53
profile data files, 26 Siemens raw data files, 26
profile fitting, 53 simple example, 26
progress of search-match operation, 28 single license, 60
single phase, 26
Q SiO2 , 40
quantitative analysis, 44 site license, 60
quartz, 40 smoothing of raw data, 2
questbox, 36 SMRR 2002, 46
questbox usage, 36, 57 software basics, 2
splash screen, 60
R stair algorithm/criterion, 55
radiation wavelength setting, 27 start search-match, 28
range of diffraction data, 43, 49 start using PDF, 13
ranking of entries, 2 status bar coordinates, 50
raw data, 2 steps of phase identification, 2
raw data processing, 2, 28 Stoe peak file, 17, 26
raw data smoothing, 2 Stoe raw data, 26
rd files, 26 stop using PDF, 13
rd-files, 40 subfile usage, 40
real-life example, 46 subtraction of background, 2
recommended reading, 1 support, 59
reference pattern database, 4 supported diffraction data formats, 26
reference pattern database indexation, 24 system requirements, 3
remedies and liability limitation, 61
remove M ATCH, 57 T
rental, 61 text fragment search, 34
report printing, 30, 45 theta-range, 43, 49
residual searching, 44, 52 tips & tricks, 57
restore factory settings, 26 toolbar buttons, 26
restraints, 46 tracking and zooming, 51
Restraints -> Answer set (command), 38
restraints buffer, 38 U
restraints clearing, 48 udf files, 26
Restraints dialog, 46 udi files, 17, 26
restrict to experimental range, 43, 49 uninstalling, 57
restrict to experimental range option, 43 updating of the PDF database, 13
restrictions, 60 updating M ATCH, 59, 60
Results List, 28 upper/lower case letters, 34
retrieval example, 32 usage of additional information, 46
retrieval execution, 34, 47 use full reference database, 48
reverse engineering, 61 use PDF, 13
round robin, 46 User Data Only installation, 10
user database, 4, 14
S user database and PDF usage, 7
saving of session, 30 user database creation, 14
search-match, 28 user database import, 22
search-match process, 2 user database manager, 14
search-match progress, 28 user database retrieval, 32
 Index 65

user database usage, 10

user number, 60
using modified user database, 24
using questboxes, 36

V
values present in database field, 36
version of Match, 60
view diffraction pattern, 29
view report, 45
viewing of data sheet, 30
viewing of entry data, 30

W
warranty limitation, 61
wavelength setting, 27
Webpage, 59

Y
yourlicense.lic, 60

Z
zoom out, 52
zoom/track, 51
zooming, 50