Match 3 Xrd

QualX (Altomare et al., 2015) is a program for qualitative phase analysis by powder diffraction data.
QualX is able to carry out the phase identification by inquiring the PDF-2 commercial database and a
new freely available database: POW_COD.
POW_COD has been developed by the authors of QualX
program and created by using the structure information contained in the Crystallography Open Database
(COD) (Grazulis et al., 2009, 2012). The PDF database is maintained and continuously updated by the
International Center for Diffraction Data (ICDD) (ICDD, 2003). The main novelty of QualX, with
respect to its previously distributed version (Altomare et al., 2008), is the possibility of managing the
POW_COD database.

Is an easy-to-use software for phase analysis using powder diffraction data. It compares the diffraction pattern of your sample to a database containing reference patterns in order to identify the phases which are present. Some of the best online Match 3 Games to play now: Generally Online Match Three Games featuring cheery and colorful graphics. Match the gems, activate special power-ups and solve puzzles in Jewel Academy Game! This game is a gem-filled, action packed game with a ton of levels to complete. GUILTY GEAR Xrd -REVELATOR-Digital Deluxe EditionThe Deluxe Edition comes with the following DLC contents already in-game for you!- Additional Playable Characters "Kum Haehyun", "Dizzy" and "Raven"- System Voice Pack (All characters)- Character Colors Pack (All characters, 6 additional colors each)- Arrange Costume Set for ElpheltAbout the GameRevolutionary 3D.

For problems or suggestions please contact [email protected], [email protected]

If you use this program, please cite
Altomare, A., Corriero, N., Cuocci, C., Falcicchio, A., Moliterni, A., Rizzi, R.
QUALX2.0: a qualitative phase analysis software using the freely available database POW_COD,
J. Appl. Cryst. (2015)
. 48, 598-603.
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This guide is a quick introduction to the DIFFRAC.EVA software and how to use the program to solve crystalline phase identification. For detailed information and an in-depth guide refer to DIFFRAC.EVALUATION User Guide & Tutorial available in hard copy in the XRD lab or online in Cumulus.


1.OpeningDiffractograminDIFFRAC.EVA

To open a diffractogram for evaluation:


1.

Click File > ImportScan (Figure1).

2.

Select the Scan you want to open.

3.

Click Open.

4.

The Scan is now open and ready for evaluation.


Figure 1. Open Scan.


GettingAcquainted


The DIFFRAC.EVA main screen has the following primary functional areas (Figure2):


1.

Toolbar

2.

Data Command Panel

3.

View Command Panel

4.

View Window

5.

Data/View Tree Panel



It is useful to have the DataCommandPanel and DataTreePanel open for view at all times (use the icons in the toolbar to open/close these views).

Figure 2. View of a Diffractogram

2. RemovingtheBackground

The first step in preparing a scan for search/match phase identification is to subtract the background (Figure3). There are two methods for removing the background: a traditional method and an enhanced method.
Traditionalmethod: is recommended for all scans; it gives an arc parabola but never submerges a complete peak.
Enhancedmethod: gives a smooth curve where some peaks may be under the background curve. This could be useful for crystallographic studies. See the EVA manual for greater detail.

Figure 3. Background Highlighted in a Diffractogram


1.

Select DataCommandPanel>Tools>Background to open the Background dialog box (Figure4).

2.

If needed, use the slider to adjust the curvature on background humps.

3.

In the drop-down box, select Backgroundsubtracted option.

4.

Close text box.


Match


Figure 4. Background Dialog Box.


3.Search Match



The Search Match tool attempts to match XRD scans with patterns found in the ICDD (International Centre for Diffraction Data) PDF database. The Search Match process tries to identify an unknown scan based on pattern recognition techniques. EVA can also find a reference pattern by its name or ICDD number.
Note: It is at the user's discretion to identify and choose the correct pattern matches.

1.

Select Search/Match (scan) from Data Command Panel > Tools. Notice the Search/Match dialog box has four tabs (Figure 5):

–Chemical Filter

–Database Filter

–Candidate List

–Selected Candidates


2.

Select desired search parameters (see suggestions below; Figures6,7,8).

3.

Once the desired parameters are selected, click Rebuild to rebuild the database for your selections. After the database is rebuilt, click back onto CandidateList and click Match.



Search/Match Screen


In the Criterion field of the Candidate List Tab (Figure5), begin the search with 2:Neutral.


Figure 5. Search/Match Screen.


ChemicalFilterTab


A chemical filter can be set for any element in the periodic table (Figure6).
–Green = element is mandatory
–Red = must be absent
–Blue = at least one of the elements in blue must be present in the search result
–Gray = not checked (absent or present)

Figure 6. Chemical Filter Tab.


Database FilterTab


Search/Match can be enhanced using database filters such as the following (Figure7):
–QualityMarks: degrees of pattern quality assigned by ICDD (recommended: *, Calculated, Indexed).
–Status: recommended: Primary.
–Colors: select the color of the mineral to be searched.
–Sources: database section: select both.
–Subfiles: select the group of patterns to be searched, for example, inorganics, zeolites, minerals, etc.
–Element#inFormula: choose the minimum/maximum number of elements considered in the formula.
–Density: enter a minimum/maximum density for the mineral being searched.


Figure 7. Database Filter Tab.


Candidate ListTab


Expand the table to see important information on the candidate (Figure8), including
–Mtc: number of reference pattern lines matching the unknown
–FOM: Figure of Merit – a lower number is a better match
–Index#: rank number of the pattern


Figure 8. Candidate List Tab.


Part 4:Residual Scansearchingthe minorphases



Minor phases are often difficult to identify because the patterns of the major peaks are higher on the list. Using the Residue tool will exclude the already matched patterns and increase the weight of the minor phases.


1.

In Search/Match (scan) screen, choose the SelectedCandidates tab.

2.

Select the pattern you wish to exclude in your next search.

3.

Select the Residue tool.

4.

Adjust the width of the zone to exclude around the pattern peaks.

5.

Click Apply.

6.

Click back onto CandidateListTab and click Match.

7.

The candidates for the residual scan are listed in CandidateList



In addition, you can 'cut' the peaks out that you do not want included in a Search/Match.


1.

Select the Scissors tool from the View Window toolbar.

2.

Cut the peaks that you wish to exclude from the Search/Match.

3.

Under Search/Match (scan) box,in the CandidateList tab, select Match.

4.

The program will search the peaks left uncut.

5.

To undo the cuts click the UndoArrow.


Part 5:
PeakSearch


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Peak Search detects peaks automatically and is useful for phases not identified with Search/Match or to export the pattern to another program.


1.

Select the scan in the data tree.

2.

Click PeakSearch in the Tool List of the DataCommandPanel. The PeakSearch dialog box is displayed.

3.

Move the slider to select the peaks you desire (Figure9).

4.

Once you are satisfied, click MakeDif to create a DIF pattern. The pattern list is created in the Data Tree and can be Search/Matched.

5.

To select specific peaks click AppendtoList and a peak list is created in the Data Tree (Figure10).

6.

Highlight the peaks you want and click Search/Match (peak list) under Tool or MakeDIFPattern (which you can export to another program).



Figure 9. Peak Search.


Figure 10. Peak Search with Append List.


Part6:PrintinginEVA

You can print any of the views in EVA.
PrintPreview allows you to enter header and footers onto your print out, in addition to editing axis and labels. You can also Export the print preview as an image *.PNG file.


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This document originated from Word document XRD_EVA_QSGV1.2_368X.doc (see Archived Versions below for a pdf copy) that was written by H. Barnes and K. Bronk; later edited by N. Lawler and A. Armstrong. Credits for subsequent changes to this document are given in the page history.