Anchor Scan Parameters

Dataset Name: Tio2

File name: E:\Tio2.raw
Comment: Scan Mode: Continuous scan mode
Scan Type: Locked Coupled
Goniometer Stage: Standard stage
Goniometer Control: Diffractometer Controller only
Sample Changer: Unknown Sample Changer
Measurement Flag: Already measured
Sync. Axis: Unknown Sync Axis
Beam Optics: Unknown Beam Optics Flag
Monochromator: Unknown Monochromator
Analyzer: Unknown Analyzer
Measurement Date / Time: 9/4/2018 12:40:22 PM
Raw Data Origin: BRUKER-binary V4 (.RAW)
Scan Axis: Gonio
Start Position [°2Th.]: 20.0000
End Position [°2Th.]: 80.3500
Step Size [°2Th.]: 0.0500
Scan Step Time [s]: 80.0000
Scan Type: Pre-set time
Offset [°2Th.]: 0.0000
Divergence Slit Type: Fixed
Divergence Slit Size [°]: 0.6000
Specimen Length [mm]: 10.00
Receiving Slit Size [mm]: 0.1000
Measurement Temperature [°C]: 25.00
Anode Material: Cu
K-Alpha1 [Å]: 1.54060
K-Alpha2 [Å]: 1.54443
K-Beta [Å]: 1.39225
K-A2 / K-A1 Ratio: 0.50000
Generator Settings: 30 mA, 40 kV
Diffractometer Type: Theta/Theta
Diffractometer Number: 0
Goniometer Radius [mm]: 240.00
Dist. Focus-Diverg. Slit [mm]: 91.00
Incident Beam Monochromator: No
Spinning: No

Graphics
Peak List

Pos.[°2Th.] Height [cts] FWHMLeft[°2Th.] d-spacing [Å] Rel. Int. [%]

25.3118(8) 5637(36) 0.356(4) 3.51582 100.00
25.3757(8) 2819(36) 0.356(4) 3.51582 50.00
27.445(1) 1810(24) 0.199(5) 3.24722 32.11
27.514(1) 905(24) 0.199(5) 3.24722 16.06
36.084(3) 657(31) 0.21(2) 2.48711 11.65
36.177(3) 328(31) 0.21(2) 2.48711 5.83
36.972(7) 270(22) 0.37(2) 2.42939 4.79
37.067(7) 135(22) 0.37(2) 2.42939 2.39
37.832(3) 978(20) 0.42(1) 2.37615 17.36
37.929(3) 489(20) 0.42(1) 2.37615 8.68
38.591(8) 288(27) 0.38(2) 2.33112 5.10
38.691(8) 144(27) 0.38(2) 2.33112 2.55
39.19(1) 118(22) 0.20(3) 2.29704 2.09
39.29(1) 59(22) 0.20(3) 2.29704 1.04
41.253(5) 297(19) 0.25(2) 2.18664 5.26
41.360(5) 148(19) 0.25(2) 2.18664 2.63
48.032(2) 1385(19) 0.426(9) 1.89266 24.57
48.159(2) 692(19) 0.426(9) 1.89266 12.28
53.95(1) 809(28) 0.50(2) 1.69825 14.35
54.09(1) 405(28) 0.50(2) 1.69825 7.18
54.342(7) 724(53) 0.24(2) 1.68685 12.85
54.488(7) 362(53) 0.24(2) 1.68685 6.43
55.047(4) 821(19) 0.42(1) 1.66690 14.56
55.196(4) 410(19) 0.42(1) 1.66690 7.28
56.616(8) 213(17) 0.29(4) 1.62438 3.77
56.769(8) 106(17) 0.29(4) 1.62438 1.89
62.676(4) 638(14) 0.55(2) 1.48109 11.33
 62.850(4) 319(14) 0.55(2) 1.48109 5.66
68.885(6) 370(12) 0.53(2) 1.36196 6.56
69.081(6) 185(12) 0.53(2) 1.36196 3.28
70.176(9) 243(8) 0.69(2) 1.34004 4.32
70.376(9) 122(8) 0.69(2) 1.34004 2.16
75.088(6) 362(12) 0.61(3) 1.26409 6.42
75.307(6) 181(12) 0.61(3) 1.26409 3.21

Pattern List

Visible Ref.Code Score Compound Name Displ.[°2Th] Scale

Fac. Chem. Formula
* 98-015-4604 84 Anatase, nanocryst.. -0.009
0.973 O2 Ti1
* 98-008-5492 59 Rutile -0.192
0.221 O2 Ti1

Document History
Insert Measurement:
- File name = Tio2.raw
- Modification time = "9/4/2018 1:17:34 PM"
- Modification editor = "Usuario"

Interpolate Step Size:

- Derived = "Yes"
- Step Size = "0.01"
- Modification time = "9/4/2018 1:17:34 PM"
- Modification editor = "PANalytical"

Determine Background:
- Add to net scan = "Nothing"
- User defined intensity = "-5"
- Correction method = "Peak search"
- Bending factor = "2"
- Minimum significance = "0.7"
- Minimum tip width = "0"
- Maximum tip width = "1"
- Peak base width = "1.4"
- Use smoothed input data = "Yes"
- Granularity = "20"
- Modification time = "6/8/2018 4:31:22 PM"
- Modification editor = "Usuario"

Search Peaks:
- Minimum significance = "10"
- Minimum tip width = "0.5"
- Maximum tip width = "1"
- Peak base width = "2"
- Method = "Minimum 2nd derivative"
- Modification time = "6/8/2018 4:36:43 PM"
- Modification editor = "Usuario"

Profile fitting:
- Angular range [°2Th.] = "20.000 - 80.350"
- Step No. 1
- Title = "Flat Background"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 2
- Title = "More background"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- No. additional parameters = "3"
- Use 1/X background too = "True"
- Step No. 3
- Title = "Peak Position"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 4
- Title = "Peak Height"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 5
- Title = "Peak FWHM"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 6
- Title = "Peak Shape"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- No. of refined parameters = "53"
- Chi Square = "2.95608330754224"
- Rp = "0.08482"
- Rwp = "0.13764"
- Rexp = "0.04656"
- Modification time = "9/4/2018 1:18:30 PM"
- Modification editor = "Usuario"

Insert Peak:
- Peak position [°2Th.] = "55.0528"
- Modification time = "9/4/2018 1:18:48 PM"
- Modification editor = "Usuario"

Profile fitting:
- Angular range [°2Th.] = "50.800 - 59.750"
- Step No. 1
- Title = "Flat Background"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 2
- Title = "More background"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- No. additional parameters = "3"
- Use 1/X background too = "True"
- Step No. 3
- Title = "Peak Position"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 4
- Title = "Peak Height"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 5
- Title = "Peak FWHM"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 6
- Title = "Peak Shape"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- No. of refined parameters = "17"
- Chi Square = "1.55771178759648"
- Rp = "0.05575"
- Rwp = "0.07150"
- Rexp = "0.04590"
- Modification time = "9/4/2018 1:18:56 PM"
- Modification editor = "Usuario"
Insert Peak:
- Peak position [°2Th.] = "54.3003"
- Modification time = "9/4/2018 1:19:16 PM"
- Modification editor = "Usuario"

Profile fitting:
- Angular range [°2Th.] = "50.800 - 59.750"
- Step No. 1
- Title = "Flat Background"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 2
- Title = "More background"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- No. additional parameters = "3"
- Use 1/X background too = "True"
- Step No. 3
- Title = "Peak Position"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 4
- Title = "Peak Height"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 5
- Title = "Peak FWHM"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 6
- Title = "Peak Shape"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- No. of refined parameters = "21"
- Chi Square = "0.915599559818529"
- Rp = "0.03249"
- Rwp = "0.04151"
- Rexp = "0.04533"
- Modification time = "9/4/2018 1:19:23 PM"
- Modification editor = "Usuario"

Insert Peak:
- Peak position [°2Th.] = "36.9916"
- Modification time = "9/4/2018 1:19:45 PM"
- Modification editor = "Usuario"

Insert Peak:
- Peak position [°2Th.] = "38.6154"
- Modification time = "9/4/2018 1:19:48 PM"
- Modification editor = "Usuario"

Insert Peak:
- Peak position [°2Th.] = "39.2100"
- Modification time = "9/4/2018 1:19:49 PM"
- Modification editor = "Usuario"

Profile fitting:
- Angular range [°2Th.] = "33.700 - 43.900"
- Step No. 1
- Title = "Flat Background"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 2
- Title = "More background"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- No. additional parameters = "3"
- Use 1/X background too = "True"
- Step No. 3
- Title = "Peak Position"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 4
- Title = "Peak Height"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 5
- Title = "Peak FWHM"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- Step No. 6
- Title = "Peak Shape"
- Min. Shift/ESD = "0.1"
- Switch off after usage = "False"
- No. of refined parameters = "29"
- Chi Square = "0.786914840992996"
- Rp = "0.02651"
- Rwp = "0.03466"
- Rexp = "0.04404"
- Modification time = "9/4/2018 1:19:55 PM"
- Modification editor = "Usuario"

Search & Match:

- Allow pattern shift = "Yes"
- Auto residue = "Yes"
- Data source = "Peak list"
- Demote unmatched strong = "Yes"
- Multi phase = "Yes"
- Restriction set = "Default"
- Restriction = "None"
- Subset name = ""
- Match intensity = "Yes"
- Two theta shift = "0"
- Identify = "No"
- Max. no. of accepted patterns = "5"
- Minimum score = "50"
- Min. new lines / total lines = "60"
- Search depth = "10"
- Minimum new lines = "5"
- Minimum scale factor = "0.1"
- Intensity threshold = "0"
- Use line clustering = "Yes"
- Line cluster range = "1.5"
- Search sensitivity = "1.8"
- Use adaptive smoothing = "Yes"
- Smoothing range = "1.5"
- Threshold factor = "3"
- Modification time = "9/4/2018 1:20:23 PM"
- Modification editor = "Usuario"