Changeset 1725 for Tutorials/FitPeaks


Ignore:
Timestamp:
Mar 17, 2015 10:22:47 AM (7 years ago)
Author:
vondreele
Message:

revised Fitpeaks tutorial

Location:
Tutorials/FitPeaks
Files:
23 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/FitPeaks/Fit Peaks.htm

    r1720 r1725  
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    2323  <o:Author>Von Dreele</o:Author>
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     137  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     138   UnhideWhenUsed="true" Name="toc 5"/>
     139  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     140   UnhideWhenUsed="true" Name="toc 6"/>
     141  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     142   UnhideWhenUsed="true" Name="toc 7"/>
     143  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     144   UnhideWhenUsed="true" Name="toc 8"/>
     145  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     146   UnhideWhenUsed="true" Name="toc 9"/>
     147  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     148   Name="Normal Indent"/>
     149  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     150   Name="footnote text"/>
     151  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     152   Name="annotation text"/>
     153  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     154   Name="header"/>
     155  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     156   Name="footer"/>
     157  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     158   Name="index heading"/>
     159  <w:LsdException Locked="false" Priority="35" SemiHidden="true"
     160   UnhideWhenUsed="true" QFormat="true" Name="caption"/>
     161  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     162   Name="table of figures"/>
     163  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     164   Name="envelope address"/>
     165  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     166   Name="envelope return"/>
     167  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     168   Name="footnote reference"/>
     169  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     170   Name="annotation reference"/>
     171  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     172   Name="line number"/>
     173  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     174   Name="page number"/>
     175  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     176   Name="endnote reference"/>
     177  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     178   Name="endnote text"/>
     179  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     180   Name="table of authorities"/>
     181  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     182   Name="macro"/>
     183  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     184   Name="toa heading"/>
     185  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     186   Name="List"/>
     187  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     188   Name="List Bullet"/>
     189  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     190   Name="List Number"/>
     191  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     192   Name="List 2"/>
     193  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     194   Name="List 3"/>
     195  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     196   Name="List 4"/>
     197  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     198   Name="List 5"/>
     199  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     200   Name="List Bullet 2"/>
     201  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     202   Name="List Bullet 3"/>
     203  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     204   Name="List Bullet 4"/>
     205  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     206   Name="List Bullet 5"/>
     207  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     208   Name="List Number 2"/>
     209  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     210   Name="List Number 3"/>
     211  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     212   Name="List Number 4"/>
     213  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     214   Name="List Number 5"/>
     215  <w:LsdException Locked="false" Priority="10" QFormat="true" Name="Title"/>
     216  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     217   Name="Closing"/>
     218  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     219   Name="Signature"/>
     220  <w:LsdException Locked="false" Priority="1" SemiHidden="true"
     221   UnhideWhenUsed="true" Name="Default Paragraph Font"/>
     222  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     223   Name="Body Text"/>
     224  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     225   Name="Body Text Indent"/>
     226  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     227   Name="List Continue"/>
     228  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     229   Name="List Continue 2"/>
     230  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     231   Name="List Continue 3"/>
     232  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     233   Name="List Continue 4"/>
     234  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     235   Name="List Continue 5"/>
     236  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     237   Name="Message Header"/>
     238  <w:LsdException Locked="false" Priority="11" QFormat="true" Name="Subtitle"/>
     239  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     240   Name="Salutation"/>
     241  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     242   Name="Date"/>
     243  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     244   Name="Body Text First Indent"/>
     245  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     246   Name="Body Text First Indent 2"/>
     247  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     248   Name="Note Heading"/>
     249  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     250   Name="Body Text 2"/>
     251  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     252   Name="Body Text 3"/>
     253  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     254   Name="Body Text Indent 2"/>
     255  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     256   Name="Body Text Indent 3"/>
     257  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     258   Name="Block Text"/>
     259  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     260   Name="Hyperlink"/>
     261  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     262   Name="FollowedHyperlink"/>
     263  <w:LsdException Locked="false" Priority="22" QFormat="true" Name="Strong"/>
     264  <w:LsdException Locked="false" Priority="20" QFormat="true" Name="Emphasis"/>
     265  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     266   Name="Document Map"/>
     267  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     268   Name="Plain Text"/>
     269  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     270   Name="E-mail Signature"/>
     271  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     272   Name="HTML Top of Form"/>
     273  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     274   Name="HTML Bottom of Form"/>
     275  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     276   Name="Normal (Web)"/>
     277  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     278   Name="HTML Acronym"/>
     279  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     280   Name="HTML Address"/>
     281  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     282   Name="HTML Cite"/>
     283  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     284   Name="HTML Code"/>
     285  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     286   Name="HTML Definition"/>
     287  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     288   Name="HTML Keyboard"/>
     289  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     290   Name="HTML Preformatted"/>
     291  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     292   Name="HTML Sample"/>
     293  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     294   Name="HTML Typewriter"/>
     295  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     296   Name="HTML Variable"/>
     297  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     298   Name="Normal Table"/>
     299  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     300   Name="annotation subject"/>
     301  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     302   Name="No List"/>
     303  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     304   Name="Outline List 1"/>
     305  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     306   Name="Outline List 2"/>
     307  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     308   Name="Outline List 3"/>
     309  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     310   Name="Table Simple 1"/>
     311  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     312   Name="Table Simple 2"/>
     313  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     314   Name="Table Simple 3"/>
     315  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     316   Name="Table Classic 1"/>
     317  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     318   Name="Table Classic 2"/>
     319  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     320   Name="Table Classic 3"/>
     321  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     322   Name="Table Classic 4"/>
     323  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     324   Name="Table Colorful 1"/>
     325  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     326   Name="Table Colorful 2"/>
     327  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     328   Name="Table Colorful 3"/>
     329  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     330   Name="Table Columns 1"/>
     331  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     332   Name="Table Columns 2"/>
     333  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     334   Name="Table Columns 3"/>
     335  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     336   Name="Table Columns 4"/>
     337  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     338   Name="Table Columns 5"/>
     339  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     340   Name="Table Grid 1"/>
     341  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     342   Name="Table Grid 2"/>
     343  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     344   Name="Table Grid 3"/>
     345  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     346   Name="Table Grid 4"/>
     347  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     348   Name="Table Grid 5"/>
     349  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     350   Name="Table Grid 6"/>
     351  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     352   Name="Table Grid 7"/>
     353  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     354   Name="Table Grid 8"/>
     355  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     356   Name="Table List 1"/>
     357  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     358   Name="Table List 2"/>
     359  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     360   Name="Table List 3"/>
     361  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     362   Name="Table List 4"/>
     363  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     364   Name="Table List 5"/>
     365  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     366   Name="Table List 6"/>
     367  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     368   Name="Table List 7"/>
     369  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     370   Name="Table List 8"/>
     371  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     372   Name="Table 3D effects 1"/>
     373  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     374   Name="Table 3D effects 2"/>
     375  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     376   Name="Table 3D effects 3"/>
     377  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     378   Name="Table Contemporary"/>
     379  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     380   Name="Table Elegant"/>
     381  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     382   Name="Table Professional"/>
     383  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     384   Name="Table Subtle 1"/>
     385  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     386   Name="Table Subtle 2"/>
     387  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     388   Name="Table Web 1"/>
     389  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     390   Name="Table Web 2"/>
     391  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     392   Name="Table Web 3"/>
     393  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     394   Name="Balloon Text"/>
     395  <w:LsdException Locked="false" Priority="59" Name="Table Grid"/>
     396  <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true"
     397   Name="Table Theme"/>
     398  <w:LsdException Locked="false" SemiHidden="true" Name="Placeholder Text"/>
     399  <w:LsdException Locked="false" Priority="1" QFormat="true" Name="No Spacing"/>
     400  <w:LsdException Locked="false" Priority="60" Name="Light Shading"/>
     401  <w:LsdException Locked="false" Priority="61" Name="Light List"/>
     402  <w:LsdException Locked="false" Priority="62" Name="Light Grid"/>
     403  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1"/>
     404  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2"/>
     405  <w:LsdException Locked="false" Priority="65" Name="Medium List 1"/>
     406  <w:LsdException Locked="false" Priority="66" Name="Medium List 2"/>
     407  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/>
     408  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/>
     409  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/>
     410  <w:LsdException Locked="false" Priority="70" Name="Dark List"/>
     411  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/>
     412  <w:LsdException Locked="false" Priority="72" Name="Colorful List"/>
     413  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
     414  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
     415  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
     416  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
     417  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
     418  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
     419  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
     420  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
     421  <w:LsdException Locked="false" Priority="34" QFormat="true"
     422   Name="List Paragraph"/>
     423  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
     424  <w:LsdException Locked="false" Priority="30" QFormat="true"
     425   Name="Intense Quote"/>
     426  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
     427  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
     428  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
     429  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
     430  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
     431  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
     432  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
     433  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
     434  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
     435  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
     436  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
     437  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
     438  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
     439  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
     440  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
     441  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
     442  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
     443  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
     444  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
     445  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
     446  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
     447  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
     448  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
     449  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
     450  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
     451  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
     452  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
     453  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
     454  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
     455  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
     456  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
     457  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
     458  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
     459  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
     460  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
     461  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
     462  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
     463  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
     464  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
     465  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
     466  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
     467  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
     468  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
     469  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
     470  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
     471  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
     472  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
     473  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
     474  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
     475  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
     476  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
     477  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
     478  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
     479  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
     480  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
     481  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
     482  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
     483  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
     484  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
     485  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
     486  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
     487  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
     488  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
     489  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
     490  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
     491  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
     492  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
     493  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
     494  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
     495  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
     496  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
     497  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
     498  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
     499  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
     500  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
     501  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
     502  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
     503  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
     504  <w:LsdException Locked="false" Priority="19" QFormat="true"
     505   Name="Subtle Emphasis"/>
     506  <w:LsdException Locked="false" Priority="21" QFormat="true"
     507   Name="Intense Emphasis"/>
     508  <w:LsdException Locked="false" Priority="31" QFormat="true"
     509   Name="Subtle Reference"/>
     510  <w:LsdException Locked="false" Priority="32" QFormat="true"
     511   Name="Intense Reference"/>
     512  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
     513  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
     514   UnhideWhenUsed="true" Name="Bibliography"/>
     515  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
     516   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
     517  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
     518  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
     519  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
     520  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
     521  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
     522  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
     523  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
     524  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
     525  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
     526  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
     527  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
     528  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
     529  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
     530  <w:LsdException Locked="false" Priority="46"
     531   Name="Grid Table 1 Light Accent 1"/>
     532  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
     533  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
     534  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
     535  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
     536  <w:LsdException Locked="false" Priority="51"
     537   Name="Grid Table 6 Colorful Accent 1"/>
     538  <w:LsdException Locked="false" Priority="52"
     539   Name="Grid Table 7 Colorful Accent 1"/>
     540  <w:LsdException Locked="false" Priority="46"
     541   Name="Grid Table 1 Light Accent 2"/>
     542  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
     543  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
     544  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
     545  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
     546  <w:LsdException Locked="false" Priority="51"
     547   Name="Grid Table 6 Colorful Accent 2"/>
     548  <w:LsdException Locked="false" Priority="52"
     549   Name="Grid Table 7 Colorful Accent 2"/>
     550  <w:LsdException Locked="false" Priority="46"
     551   Name="Grid Table 1 Light Accent 3"/>
     552  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
     553  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
     554  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
     555  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
     556  <w:LsdException Locked="false" Priority="51"
     557   Name="Grid Table 6 Colorful Accent 3"/>
     558  <w:LsdException Locked="false" Priority="52"
     559   Name="Grid Table 7 Colorful Accent 3"/>
     560  <w:LsdException Locked="false" Priority="46"
     561   Name="Grid Table 1 Light Accent 4"/>
     562  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
     563  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
     564  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
     565  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
     566  <w:LsdException Locked="false" Priority="51"
     567   Name="Grid Table 6 Colorful Accent 4"/>
     568  <w:LsdException Locked="false" Priority="52"
     569   Name="Grid Table 7 Colorful Accent 4"/>
     570  <w:LsdException Locked="false" Priority="46"
     571   Name="Grid Table 1 Light Accent 5"/>
     572  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
     573  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
     574  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
     575  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
     576  <w:LsdException Locked="false" Priority="51"
     577   Name="Grid Table 6 Colorful Accent 5"/>
     578  <w:LsdException Locked="false" Priority="52"
     579   Name="Grid Table 7 Colorful Accent 5"/>
     580  <w:LsdException Locked="false" Priority="46"
     581   Name="Grid Table 1 Light Accent 6"/>
     582  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
     583  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
     584  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
     585  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
     586  <w:LsdException Locked="false" Priority="51"
     587   Name="Grid Table 6 Colorful Accent 6"/>
     588  <w:LsdException Locked="false" Priority="52"
     589   Name="Grid Table 7 Colorful Accent 6"/>
     590  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
     591  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
     592  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
     593  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
     594  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
     595  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
     596  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
     597  <w:LsdException Locked="false" Priority="46"
     598   Name="List Table 1 Light Accent 1"/>
     599  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
     600  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
     601  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
     602  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
     603  <w:LsdException Locked="false" Priority="51"
     604   Name="List Table 6 Colorful Accent 1"/>
     605  <w:LsdException Locked="false" Priority="52"
     606   Name="List Table 7 Colorful Accent 1"/>
     607  <w:LsdException Locked="false" Priority="46"
     608   Name="List Table 1 Light Accent 2"/>
     609  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
     610  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
     611  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
     612  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
     613  <w:LsdException Locked="false" Priority="51"
     614   Name="List Table 6 Colorful Accent 2"/>
     615  <w:LsdException Locked="false" Priority="52"
     616   Name="List Table 7 Colorful Accent 2"/>
     617  <w:LsdException Locked="false" Priority="46"
     618   Name="List Table 1 Light Accent 3"/>
     619  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
     620  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
     621  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
     622  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
     623  <w:LsdException Locked="false" Priority="51"
     624   Name="List Table 6 Colorful Accent 3"/>
     625  <w:LsdException Locked="false" Priority="52"
     626   Name="List Table 7 Colorful Accent 3"/>
     627  <w:LsdException Locked="false" Priority="46"
     628   Name="List Table 1 Light Accent 4"/>
     629  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
     630  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
     631  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
     632  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
     633  <w:LsdException Locked="false" Priority="51"
     634   Name="List Table 6 Colorful Accent 4"/>
     635  <w:LsdException Locked="false" Priority="52"
     636   Name="List Table 7 Colorful Accent 4"/>
     637  <w:LsdException Locked="false" Priority="46"
     638   Name="List Table 1 Light Accent 5"/>
     639  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
     640  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
     641  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
     642  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
     643  <w:LsdException Locked="false" Priority="51"
     644   Name="List Table 6 Colorful Accent 5"/>
     645  <w:LsdException Locked="false" Priority="52"
     646   Name="List Table 7 Colorful Accent 5"/>
     647  <w:LsdException Locked="false" Priority="46"
     648   Name="List Table 1 Light Accent 6"/>
     649  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
     650  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
     651  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
     652  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
     653  <w:LsdException Locked="false" Priority="51"
     654   Name="List Table 6 Colorful Accent 6"/>
     655  <w:LsdException Locked="false" Priority="52"
     656   Name="List Table 7 Colorful Accent 6"/>
    345657 </w:LatentStyles>
    346658</xml><![endif]-->
     
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     667        mso-font-pitch:variable;
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    387706        font-size:24.0pt;
    388         font-family:"Times New Roman","serif";
     707        font-family:"Times New Roman",serif;
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    403722        font-size:18.0pt;
    404         font-family:"Times New Roman","serif";
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    419738        font-size:13.5pt;
    420         font-family:"Times New Roman","serif";
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     758        font-family:"Cambria",serif;
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    464         font-family:"Times New Roman","serif";
     783        font-family:"Times New Roman",serif;
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    489808        mso-ascii-font-family:Cambria;
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    521840        mso-ascii-font-family:Cambria;
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    585904        font-size:26.0pt;
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     905        font-family:"Cambria",serif;
    587906        mso-ascii-font-family:Cambria;
    588907        mso-ascii-theme-font:major-latin;
     
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    619938        font-size:8.0pt;
    620         font-family:"Tahoma","sans-serif";
     939        font-family:"Tahoma",sans-serif;
    621940        mso-fareast-font-family:"Times New Roman";
    622941        mso-fareast-theme-font:minor-fareast;}
     
    630949        mso-pagination:widow-orphan;
    631950        font-size:12.0pt;
    632         font-family:"Times New Roman","serif";
     951        font-family:"Times New Roman",serif;
    633952        mso-fareast-font-family:"Times New Roman";
    634953        mso-fareast-theme-font:minor-fareast;}
     
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    653972        font-size:8.0pt;
    654         font-family:"Tahoma","sans-serif";
     973        font-family:"Tahoma",sans-serif;
    655974        mso-fareast-font-family:"Times New Roman";
    656975        mso-fareast-theme-font:minor-fareast;}
     
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    671990        font-size:12.0pt;
    672         font-family:"Times New Roman","serif";
     991        font-family:"Times New Roman",serif;
    673992        mso-fareast-font-family:"Times New Roman";
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    6871006        font-size:12.0pt;
    688         font-family:"Times New Roman","serif";
     1007        font-family:"Times New Roman",serif;
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    705         font-family:"Times New Roman","serif";
     1024        font-family:"Times New Roman",serif;
    7061025        mso-fareast-font-family:"Times New Roman";
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    722         font-family:"Times New Roman","serif";
     1041        font-family:"Times New Roman",serif;
    7231042        mso-fareast-font-family:"Times New Roman";
    7241043        mso-fareast-theme-font:minor-fareast;}
     
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    739         font-family:"Times New Roman","serif";
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    7601079        mso-bidi-font-size:24.0pt;
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    7621081        mso-ascii-font-family:"Times New Roman";
    7631082        mso-fareast-font-family:"Times New Roman";
     
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    7771096        mso-bidi-font-size:18.0pt;
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     1097        font-family:"Times New Roman",serif;
    7791098        mso-ascii-font-family:"Times New Roman";
    7801099        mso-fareast-font-family:"Times New Roman";
     
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    7931112        mso-bidi-font-size:13.5pt;
    794         font-family:"Times New Roman","serif";
     1113        font-family:"Times New Roman",serif;
    7951114        mso-ascii-font-family:"Times New Roman";
    7961115        mso-fareast-font-family:"Times New Roman";
     
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    8091128        mso-bidi-font-size:13.0pt;
    810         font-family:"Cambria","serif";
     1129        font-family:"Cambria",serif;
    8111130        mso-ascii-font-family:Cambria;
    8121131        mso-ascii-theme-font:major-latin;
     
    8301149        mso-ansi-font-size:12.0pt;
    8311150        mso-bidi-font-size:12.0pt;
    832         font-family:"Times New Roman","serif";
     1151        font-family:"Times New Roman",serif;
    8331152        mso-ascii-font-family:"Times New Roman";
    8341153        mso-fareast-font-family:"Times New Roman";
     
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    8591178        mso-bidi-font-size:26.0pt;
    860         font-family:"Cambria","serif";
     1179        font-family:"Cambria",serif;
    8611180        mso-ascii-font-family:Cambria;
    8621181        mso-ascii-theme-font:major-latin;
     
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    8821201        mso-bidi-font-size:8.0pt;
    883         font-family:"Tahoma","sans-serif";
     1202        font-family:"Tahoma",sans-serif;
    8841203        mso-ascii-font-family:Tahoma;
    8851204        mso-fareast-font-family:"Times New Roman";
     
    8961215        mso-ansi-font-size:8.0pt;
    8971216        mso-bidi-font-size:8.0pt;
    898         font-family:"Tahoma","sans-serif";
     1217        font-family:"Tahoma",sans-serif;
    8991218        mso-ascii-font-family:Tahoma;
    9001219        mso-fareast-font-family:"Times New Roman";
     
    9141233        mso-ansi-font-size:10.0pt;
    9151234        mso-bidi-font-size:10.0pt;
    916         font-family:"Calibri","sans-serif";
     1235        font-family:"Calibri",sans-serif;
    9171236        mso-ascii-font-family:Calibri;
    9181237        mso-ascii-theme-font:minor-latin;
     
    11071426        mso-pagination:widow-orphan;
    11081427        font-size:10.0pt;
    1109         font-family:"Calibri","sans-serif";
     1428        font-family:"Calibri",sans-serif;
    11101429        mso-ascii-font-family:Calibri;
    11111430        mso-ascii-theme-font:minor-latin;
     
    11321451be done.</p>
    11331452
    1134 <p class=MsoNormal>If you have not done so already, <a
    1135 href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
    1136 
    1137 <h2>Step 1: read in the data file</h2>
     1453<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
     1454
     1455<h2>Step 1: Read in the data file</h2>
    11381456
    11391457<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
    11401458style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    11411459style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
    1142 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1143 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1144 Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder
     1460the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1461mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1462Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder data
     1463file</span></b> menu item to read the data file into the current GSAS-II
     1464project. This read option is set to read any of the powder data formats defined
     1465for GSAS (angles in <span class=SpellE>centidegrees</span>, TOF in µsec). Other
     1466submenu items will read the <span class=SpellE><b style='mso-bidi-font-weight:
     1467normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1468minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1469mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or the <span
     1470class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1471"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1472minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
     1473format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
     1474style='mso-spacerun:yes'>  </span>In those cases, you would change the file
     1475directory to <b style='mso-bidi-font-weight:normal'><span style='=======
    11451476data file</span></b> menu item to read the data file into the current GSAS-II project.
    11461477This read option is set to read any of the powder data formats defined for GSAS
    11471478(angles in <span class=SpellE>centidegrees</span>, TOF in µsec). Other submenu
    1148 items will read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1149 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1150 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1151 minor-latin'>cif</span></b></span> format or the <span class=SpellE><b
    1152 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1479items will read the <span class=SpellE><b style='
     1480'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1481mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1482minor-latin'>cif</span></span></b> format or the <span class=SpellE><b
     1483style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    11531484mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    11541485Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
    1155 in degrees) used by <span class=SpellE>Topas</span>, etc.
    1156 If you used the
    1157 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1158 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1159 Calibri;mso-bidi-theme-font:minor-latin'>Help/Download tutorial
    1160 </span></b> menu entry to open this page and downloaded the exercise
    1161 files (recommended), then the Import/... entry will bring you to the location where
    1162 the files have been downloaded. (It is also possible to download them manually
    1163 from
    1164 <A href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/FitPeaks/">
    1165 https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/FitPeaks/</a>. In
    1166 this case you will need to navigate to the download location
    1167 manually.)<BR>
    1168 For this tutorial you should see the data files in the file browser, but if
    1169 extensions on data files are not the expected ones, you may need to
    1170 change the file type to
    1171 <b style='mso-bidi-font-weight:normal'>All files (*.*)</style></b> to find the desired
    1172 file.</p>
     1486in degrees) used by <span class=SpellE>Topas</span>, etc. to see them. Because
     1487you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
     1488minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
     1489style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1490mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
     1491minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
     1492Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
     1493downloaded the exercise files (recommended), then the </span><b
     1494style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1495mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
     1496minor-latin;mso-hansi-theme-font:minor-latin'>Import/...</span></b><span
     1497style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
     1498entry will bring you to the location where the files have been downloaded. (It
     1499is also possible to download them manually from <a
     1500href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/FitPeaks/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/FitPeaks/</a>.
     1501In this case you will need to navigate to the download location manually.)<br>
     1502For this tutorial you should see the data file in the file browser, but if
     1503extensions on data files are not the expected ones, you may need to change the
     1504file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
     1505the desired file.</span></p>
    11731506
    11741507<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
    11751508style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    11761509style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    1177 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1510the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    11781511mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    11791512Calibri;mso-bidi-theme-font:minor-latin'>11bmb_3844.fxye</span></b><span
    1180 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1513style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    11811514mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    11821515minor-latin'> data</span> file in the first dialog and press <b
    1183 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1516style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    11841517mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    11851518Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
    11861519Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1187 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1520style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    11881521mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    11891522minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
    1190 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1523style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    11911524mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    11921525minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
    1193 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1526style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    11941527mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    11951528Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
     
    11991532style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    12001533style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
    1201 file <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1534file <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12021535mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    12031536Calibri;mso-bidi-theme-font:minor-latin'>11bmb_3844.prm</span></b> instrument
    12041537parameter file is automatically selected; it was produced by 11BM-B instrument
    12051538processing software when the corresponding <span class=SpellE><b
    1206 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1539style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12071540mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    12081541Calibri;mso-bidi-theme-font:minor-latin'>fxye</span></b></span> file was
     
    12121545
    12131546<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
    1214 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1547style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    12151548mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    12161549minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
     
    12361569 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    12371570 <o:lock v:ext="edit" aspectratio="t"/>
    1238 </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1052" type="#_x0000_t75"
     1571</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1050" type="#_x0000_t75"
    12391572 style='width:300pt;height:187.5pt;visibility:visible;mso-wrap-style:square'>
    12401573 <v:imagedata src="Fit%20Peaks_files/image001.png" o:title=""/>
     
    12461579
    12471580<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1248  id="Picture_x0020_2" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:525pt;
    1249  height:450pt;visibility:visible;mso-wrap-style:square'>
     1581 id="_x0000_i1049" type="#_x0000_t75" style='width:525pt;height:450pt;
     1582 visibility:visible;mso-wrap-style:square'>
    12501583 <v:imagedata src="Fit%20Peaks_files/image002.png" o:title=""/>
    12511584</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1252 src="Fit%20Peaks_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
     1585src="Fit%20Peaks_files/image002.png" v:shapes="_x0000_i1049"><![endif]></span></p>
    12531586
    12541587<h2>Step 2: Select Limits </h2>
     
    12561589<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has much
    12571590more data than we need, so it is helpful to cut down the range. Click on the <b
    1258 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1591style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12591592mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    12601593Calibri;mso-bidi-theme-font:minor-latin'>Limits</span></b> item in the <b
    1261 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1594style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12621595mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    12631596Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. The
    12641597small window is repainted. Use the <b style='mso-bidi-font-weight:normal'><span
    1265 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1598style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    12661599mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    12671600minor-latin'>changed</span></b> row of entry boxes to set <span class=SpellE><b
    1268 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1601style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12691602mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    12701603Calibri;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span> and <span
    12711604class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1272 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1605"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    12731606minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
    1274 to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1607to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12751608mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    12761609Calibri;mso-bidi-theme-font:minor-latin'>4</span></b> and <b style='mso-bidi-font-weight:
    1277 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1610normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    12781611minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    12791612mso-bidi-theme-font:minor-latin'>27.5</span></b>. Notice on the plot that the
    12801613limit lines have moved to these positions; the green lower limit is just below
    12811614the 1<sup>st</sup> peak and the red upper limit is in a wide gap between peaks.
    1282 You may also drag the limit lines to the desired location or place them by a
    1283 left mouse click on a data point for the lower limit or a right click on a data
     1615You may also drag the limit lines to the desired location or place them by a left
     1616mouse click on a data point for the lower limit or a right click on a data
    12841617point for the upper limit.</p>
    12851618
    12861619<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1287  id="_x0000_i1050" type="#_x0000_t75" style='width:226.5pt;height:123.75pt;
    1288  visibility:visible;mso-wrap-style:square'>
     1620 id="Picture_x0020_3" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:226.5pt;
     1621 height:123.75pt;visibility:visible;mso-wrap-style:square'>
    12891622 <v:imagedata src="Fit%20Peaks_files/image003.png" o:title=""/>
    12901623</v:shape><![endif]--><![if !vml]><img border=0 width=302 height=165
    1291 src="Fit%20Peaks_files/image003.png" v:shapes="_x0000_i1050"><![endif]></span></p>
     1624src="Fit%20Peaks_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
    12921625
    12931626<h2>Step 3: Determine Peak Positions</h2>
     
    12971630style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    12981631style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
    1299 on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1632on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13001633mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    13011634Calibri;mso-bidi-theme-font:minor-latin'>Peak List</span></b> item in the <b
    1302 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1635style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13031636mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    13041637Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. This
    13051638creates an empty window of peak positions (the <b style='mso-bidi-font-weight:
    1306 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1639normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    13071640minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1308 mso-bidi-theme-font:minor-latin'>Limits</span></b> window is erased). At this point
    1309 it is wise to zoom in on the data that will be used for indexing. </p>
     1641mso-bidi-theme-font:minor-latin'>Limits</span></b> window is erased). At this
     1642point it is wise to zoom in on the data that will be used for indexing. </p>
    13101643
    13111644<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
     
    13131646style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    13141647style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
    1315 on the Zoom button, <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1316  id="Picture_x0020_4" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:21.75pt;
    1317  height:18.75pt;visibility:visible;mso-wrap-style:square'>
    1318  <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f"
    1319   cropbottom="-1f" cropleft="35827f" cropright="19224f"/>
    1320 </v:shape><![endif]--><![if !vml]><img border=0 width=29 height=25
    1321 src="Fit%20Peaks_files/image029.jpg" v:shapes="Picture_x0020_4"><![endif]></span>,
    1322 then press the left mouse in one corner of the region to be used; holding the
    1323 mouse button down, drag over the region to the opposite corner; a box will be
    1324 drawn over the region to be zoomed. </p>
     1648on the Zoom button (5<sup>th</sup> one from the left on the plot toolbar), then
     1649press the left mouse in one corner of the region to be used; holding the mouse
     1650button down, drag over the region to the opposite corner; a box will be drawn
     1651over the region to be zoomed and the plot will be redrawn with the new limits.
     1652The toolbar has a number of buttons to the right of the help button (‘?’) that
     1653can be used to incrementally change the view.</p>
    13251654
    13261655<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
     
    13281657style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    13291658style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1330 style='mso-bidi-font-weight:normal'>Important</b>: Click on the Zoom <span
    1331 style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
    1332  o:spid="_x0000_i1048" type="#_x0000_t75" style='width:23.25pt;height:20.25pt;
    1333  visibility:visible;mso-wrap-style:square'>
    1334  <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f"
    1335   cropbottom="-1f" cropleft="35827f" cropright="19224f"/>
    1336 </v:shape><![endif]--><![if !vml]><img border=0 width=31 height=27
    1337 src="Fit%20Peaks_files/image030.jpg" v:shapes="Picture_x0020_5"><![endif]></span><span
    1338 style='mso-spacerun:yes'> </span>button again to turn off the zoom mode. </p>
     1659style='mso-bidi-font-weight:normal'>Important</b>: Click on the Zoom button
     1660again to turn off the zoom mode. </p>
    13391661
    13401662<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
     
    13421664style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    13431665style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Under
    1344 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1666<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13451667mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak Fitting</span></b>
    1346 in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1668in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13471669mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b>
    13481670window select <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1349 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1671"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    13501672minor-latin'>Auto search</span></b>. The plot window will immediately show that
    13511673all peaks were picked with a blue vertical line on each one</p>
    13521674
    13531675<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
    1354 auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27"
    1355  o:spid="_x0000_i1047" type="#_x0000_t75" style='width:525pt;height:450pt;
    1356  visibility:visible;mso-wrap-style:square'>
    1357  <v:imagedata src="Fit%20Peaks_files/image007.png" o:title=""/>
     1676auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1047"
     1677 type="#_x0000_t75" style='width:525pt;height:450pt;visibility:visible;
     1678 mso-wrap-style:square'>
     1679 <v:imagedata src="Fit%20Peaks_files/image004.png" o:title=""/>
    13581680</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1359 src="Fit%20Peaks_files/image007.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
     1681src="Fit%20Peaks_files/image004.png" v:shapes="_x0000_i1047"><![endif]></span></p>
    13601682
    13611683<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
    13621684auto'><span class=GramE>and</span> peaks are shown in the <b style='mso-bidi-font-weight:
    1363 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1685normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    13641686minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    13651687mso-bidi-theme-font:minor-latin'>Peak List</span></b> window in order of
     
    13701692 o:spid="_x0000_i1046" type="#_x0000_t75" style='width:401.25pt;height:262.5pt;
    13711693 visibility:visible;mso-wrap-style:square'>
    1372  <v:imagedata src="Fit%20Peaks_files/image031.png" o:title=""/>
     1694 <v:imagedata src="Fit%20Peaks_files/image005.png" o:title=""/>
    13731695</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350
    1374 src="Fit%20Peaks_files/image031.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
     1696src="Fit%20Peaks_files/image005.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
    13751697
    13761698<p class=MsoListParagraphCxSpLast style='margin-left:39.0pt;mso-add-space:auto'>There
    1377 will be 20+ peaks in this example. You should examine both the list and the
    1378 plot to be sure the auto search did not pick a peak twice (quite rarely) or
    1379 skip a peak or shoulder. You can add a peak to the list by pressing the left
    1380 mouse button with the pointer on a data point at the peak top or shoulder; be
    1381 sure the zoom/shift buttons are off. You may drag a peak position as needed. A
     1699will be 20 peaks in this example. You should examine both the list and the plot
     1700to be sure the auto search did not pick a peak twice (quite rarely) or skip a
     1701peak or shoulder. You can add a peak to the list by pressing the left mouse
     1702button with the pointer on a data point at the peak top or shoulder; be sure
     1703the zoom/shift buttons are off. You may drag a peak position as needed. A
    13821704position may be deleted with a right click with the mouse on the blue line. You
    13831705can also delete a peak by selecting the row in the table; it will be
    13841706highlighted in blue. Then press the <b style='mso-bidi-font-weight:normal'><span
    1385 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1707style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13861708mso-hansi-theme-font:minor-latin'>Delete</span></b> key; it will be removed
    13871709from the table and the plot. The list will always show the peaks sorted by
     
    13981720the peak intensities and the background. These parameters have their refinement
    13991721flags turned on by default. Use the menu item <b style='mso-bidi-font-weight:
    1400 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1722normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    14011723minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1402 mso-bidi-theme-font:minor-latin'>Peak Fitting/LSQ <span class=SpellE>PeakFit</span>
     1724mso-bidi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>PeakFit</span>
    14031725</span></b>on the<b style='mso-bidi-font-weight:normal'><span style='font-family:
    1404 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1726"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    14051727minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'> Peak
    14061728List </span></b>window. Do <b style='mso-bidi-font-weight:normal'>NOT</b> use
    1407 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1729the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14081730mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    14091731Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item
    1410 in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1732in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14111733mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    14121734Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window;
    1413 that it to be used for <span class=SpellE>Rietveld</span>/Pawley refinements.
    1414 You will be asked to save the current project before the fit will proceed;
    1415 change directory if desired and provide a suitable name (we assume <b
    1416 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1417 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1418 Calibri;mso-bidi-theme-font:minor-latin'>LaB6</span></b>). A window will show
    1419 the progress of the refinement and will close when the least-squares fit <span
    1420 class=GramE>is</span> complete (usually very fast). The plot is updated with
    1421 the fit, the peak list window is updated with the new peak values and a summary
    1422 of the refinement is shown on the console window as well.</p>
     1735that it to be used for Rietveld/Pawley refinements. You will be asked to save
     1736the current project before the fit will proceed; change directory if desired
     1737and provide a suitable name (we assume <b style='mso-bidi-font-weight:normal'><span
     1738style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1739mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1740minor-latin'>LaB6</span></b>). A window will show the progress of the
     1741refinement and will close when the least-squares fit is complete (usually very
     1742fast). The plot is updated with the fit, the peak list window is updated with
     1743the new peak values and a summary of the refinement is shown on the console
     1744window as well.</p>
    14231745
    14241746<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1425  id="Picture_x0020_8" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:525pt;
     1747 id="Picture_x0020_31" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:525pt;
    14261748 height:450pt;visibility:visible;mso-wrap-style:square'>
    1427  <v:imagedata src="Fit%20Peaks_files/image008.png" o:title=""/>
     1749 <v:imagedata src="Fit%20Peaks_files/image006.png" o:title=""/>
    14281750</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1429 src="Fit%20Peaks_files/image008.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1751src="Fit%20Peaks_files/image006.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
    14301752
    14311753<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    14321754 id="Picture_x0020_24" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:401.25pt;
    14331755 height:262.5pt;visibility:visible;mso-wrap-style:square'>
    1434  <v:imagedata src="Fit%20Peaks_files/image009.png" o:title=""/>
     1756 <v:imagedata src="Fit%20Peaks_files/image007.png" o:title=""/>
    14351757</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350
    1436 src="Fit%20Peaks_files/image009.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
     1758src="Fit%20Peaks_files/image007.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
    14371759
    14381760<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
     
    14551777style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    14561778class=GramE>single-click</span> on the <b style='mso-bidi-font-weight:normal'><span
    1457 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1779style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14581780mso-hansi-theme-font:minor-latin'>refine</span></b> label above the peak
    14591781position check-boxes. The entire column of checkboxes is highlighted in blue.
    1460 Press the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1782Press the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14611783mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    14621784Calibri;mso-bidi-theme-font:minor-latin'>y</span></b> key to turn on all
    14631785refinement flags (<b style='mso-bidi-font-weight:normal'><span
    1464 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1786style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14651787mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    14661788minor-latin'>n</span></b> would turn them off).</p>
    14671789
    14681790<p class=MsoNormal style='margin-left:.5in'>Next, repeat the refinement using
    1469 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1470 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1471 Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/LSQ <span class=SpellE>PeakFit</span></span></b>
     1791the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1792mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1793Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>PeakFit</span></span></b>
    14721794menu item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1473 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1795"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    14741796minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Peak
    14751797List</span></b> window.</p>
     
    14781800refinement. <span style='mso-fareast-font-family:"Times New Roman"'>This can be
    14791801performed in 2 different ways. &nbsp;Method&nbsp;1:&nbsp;refine sigma (Gaussian
    1480 width) and/or gamma (<span class=SpellE>Lorentzian</span> width) for individual
    1481 peaks. &nbsp;To do this, click the refinement flags for sigma and/or gamma in
    1482 the Peak List window. &nbsp;&nbsp;Method&nbsp;2: preferably,&nbsp;the
    1483 LS&nbsp;refinement of&nbsp;peak widths can be&nbsp;constrained to&nbsp;follow
    1484 an instrumental broadening equation as described below.&nbsp;Note - one cannot
    1485 refine ALL peak widths using both individual&nbsp;sigma &amp; gamma&nbsp;values
    1486 AND&nbsp;instrumental broadening terms at the same time.<b style='mso-bidi-font-weight:
    1487 normal'>&nbsp;</b><o:p></o:p></span></p>
     1802width) and/or gamma (Lorentzian width) for individual peaks. &nbsp;To do this,
     1803click the refinement flags for sigma and/or gamma in the Peak List window.
     1804&nbsp;&nbsp;Method&nbsp;2: preferably,&nbsp;the LS&nbsp;refinement of&nbsp;peak
     1805widths can be&nbsp;constrained to&nbsp;follow an instrumental broadening
     1806equation as described below.&nbsp;Note - one cannot refine ALL peak widths
     1807using both individual&nbsp;sigma &amp; gamma&nbsp;values AND&nbsp;instrumental
     1808broadening terms at the same time.<b style='mso-bidi-font-weight:normal'>&nbsp;</b><o:p></o:p></span></p>
    14881809
    14891810<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
    14901811"Times New Roman";mso-bidi-font-weight:bold'>To constrain refined peak widths
    14911812to an instrumental broadening equation, first<b> s</b></span>elect the <b
    1492 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1813style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14931814mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    14941815Calibri;mso-bidi-theme-font:minor-latin'>Instrumental Parameters</span></b>
     
    15001821 id="Picture_x0020_30" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:419.25pt;
    15011822 height:183.75pt;visibility:visible;mso-wrap-style:square'>
    1502  <v:imagedata src="Fit%20Peaks_files/image010.png" o:title=""/>
     1823 <v:imagedata src="Fit%20Peaks_files/image008.png" o:title=""/>
    15031824</v:shape><![endif]--><![if !vml]><img border=0 width=559 height=245
    1504 src="Fit%20Peaks_files/image010.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
     1825src="Fit%20Peaks_files/image008.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
    15051826
    15061827<p class=MsoListParagraphCxSpFirst>The plot window shows the resolution curves
    1507 corresponding to the values of the Gaussian U, V, W, <span class=SpellE>Lorentzian</span>
    1508 X &amp; Y coefficients; ‘+’ marks show the individual values based on the sig
    1509 &amp; gam values for the peaks in Peak List. Select the refine flag checkbox
    1510 for Gaussian <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1511 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1512 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>,
    1513 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1514 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1515 Calibri;mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:
    1516 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1828corresponding to the values of the Gaussian U, V, W, Lorentzian X &amp; Y
     1829coefficients; ‘+’ marks show the individual values based on the sig &amp; gam
     1830values for the peaks in Peak List. Select the refine flag checkbox for Gaussian
     1831<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1832mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1833Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
     1834normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    15171835minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1518 mso-bidi-theme-font:minor-latin'>W</span></b>, and <span class=SpellE>Lorentzian</span>
    1519 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1836mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:
     1837normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1838minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1839mso-bidi-theme-font:minor-latin'>W</span></b>, and Lorentzian <b
     1840style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15201841mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    15211842Calibri;mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:
    1522 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1843normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    15231844minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    15241845mso-bidi-theme-font:minor-latin'>Y</span></b>. </p>
     
    15281849style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Then,
    15291850repeat the refinement. First click on the <b style='mso-bidi-font-weight:normal'><span
    1530 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1851style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15311852mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    15321853minor-latin'>Peak List</span></b> item in the data tree and then refine using
    1533 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1534 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1535 Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/LSQ <span class=SpellE>PeakFit</span></span></b>
     1854the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1855mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1856Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/<span class=SpellE>PeakFit</span></span></b>
    15361857menu item. At this point a good fit should be seen by zooming in on individual
    15371858peaks. For example see </p>
    15381859
    15391860<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1540  id="Picture_x0020_11" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
     1861 id="Picture_x0020_32" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
    15411862 height:450pt;visibility:visible;mso-wrap-style:square'>
    1542  <v:imagedata src="Fit%20Peaks_files/image011.png" o:title=""/>
     1863 <v:imagedata src="Fit%20Peaks_files/image009.png" o:title=""/>
    15431864</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1544 src="Fit%20Peaks_files/image011.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
    1545 
    1546 <p class=MsoListParagraphCxSpLast>Notice that the peak position is slightly to the
    1547 right of the peak top. This is a consequence of the peak asymmetry arising from
    1548 axial divergence in the <span class=SpellE>diffractometer</span>. The <span
    1549 class=SpellE>Rwp</span> is ~6% as shown on the console window. Again the <b
    1550 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1551 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1552 Calibri;mso-bidi-theme-font:minor-latin'>Peak List</span></b> entries are all
    1553 updated with new values and those in <b style='mso-bidi-font-weight:normal'><span
    1554 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1865src="Fit%20Peaks_files/image009.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
     1866
     1867<p class=MsoListParagraphCxSpLast>Notice that the peak position is slightly to
     1868the right of the peak top. This is a consequence of the peak asymmetry arising
     1869from axial divergence in the diffractometer. The <span class=SpellE>Rwp</span>
     1870is ~6% as shown on the console window. Again the <b style='mso-bidi-font-weight:
     1871normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1872minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1873mso-bidi-theme-font:minor-latin'>Peak List</span></b> entries are all updated
     1874with new values and those in <b style='mso-bidi-font-weight:normal'><span
     1875style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15551876mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    15561877minor-latin'>Instrument Parameters</span></b> are also updated.</p>
    15571878
    1558 <h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2>
     1879<h2>Step 5. Prepare Indexing Peak List</h2>
    15591880
    15601881<p class=MsoNormal>A separate list of peaks is kept for use in <span
    15611882class=SpellE>autoindexing</span>. It is found in the <b style='mso-bidi-font-weight:
    1562 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1883normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    15631884minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    15641885mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> item in the data
    15651886tree. In the initially empty window created by this action, use menu item <b
    1566 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1567 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1568 Calibri;mso-bidi-theme-font:minor-latin'>Index Peaks Operations/Load/Reload</span></b>
    1569 to copy the fitted peaks from the <b style='mso-bidi-font-weight:normal'><span
    1570 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1887style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1888mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1889Calibri;mso-bidi-theme-font:minor-latin'>Operations/Load/Reload</span></b> to copy
     1890the fitted peaks from the <b style='mso-bidi-font-weight:normal'><span
     1891style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15711892mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    15721893minor-latin'>Peak List</span></b>.</p>
     
    15751896 id="Picture_x0020_26" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:367.5pt;
    15761897 height:225pt;visibility:visible;mso-wrap-style:square'>
    1577  <v:imagedata src="Fit%20Peaks_files/image012.png" o:title=""/>
     1898 <v:imagedata src="Fit%20Peaks_files/image010.png" o:title=""/>
    15781899</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300
    1579 src="Fit%20Peaks_files/image012.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
     1900src="Fit%20Peaks_files/image010.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
    15801901
    15811902<p class=MsoNormal>Note that by default all peaks are selected to be used. You
     
    15831904contaminant).</p>
    15841905
    1585 <h2><span class=GramE>Step 6.</span> Run <span class=SpellE>Autoindexing</span></h2>
     1906<h2>Step 6. Run <span class=SpellE>Autoindexing</span></h2>
    15861907
    15871908<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
    1588 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1909style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15891910mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    15901911minor-latin'>Unit Cells List</span></b> data item. This brings up a window for
     
    15921913
    15931914<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1594  id="Picture_x0020_13" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:527.25pt;
     1915 id="Picture_x0020_33" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:546pt;
    15951916 height:204pt;visibility:visible;mso-wrap-style:square'>
    1596  <v:imagedata src="Fit%20Peaks_files/image013.png" o:title=""/>
    1597 </v:shape><![endif]--><![if !vml]><img border=0 width=703 height=272
    1598 src="Fit%20Peaks_files/image013.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
     1917 <v:imagedata src="Fit%20Peaks_files/image011.png" o:title=""/>
     1918</v:shape><![endif]--><![if !vml]><img border=0 width=728 height=272
     1919src="Fit%20Peaks_files/image011.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
    15991920
    16001921<p class=MsoNormal>For the most rapid search (since we know the right answer),
    1601 select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1922select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16021923mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    16031924Calibri;mso-bidi-theme-font:minor-latin'>Cubic-P</span></b> and launch the
    16041925search using menu item <b style='mso-bidi-font-weight:normal'><span
    1605 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1926style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16061927mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    16071928minor-latin'>Cell Index/Refine/Index Cell</span></b>. The search then runs and
    16081929the console shows a running list of possible cells as they are found; the
    16091930sorted by M20 list of possible matching cells is shown in the <b
    1610 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1931style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16111932mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    16121933Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window</p>
    16131934
    16141935<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1615  id="Picture_x0020_28" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:527.25pt;
    1616  height:376.5pt;visibility:visible;mso-wrap-style:square'>
    1617  <v:imagedata src="Fit%20Peaks_files/image014.png" o:title=""/>
    1618 </v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502
    1619 src="Fit%20Peaks_files/image014.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
    1620 
    1621 <h2><span class=GramE>Step 7.</span> Review Cell Choices</h2>
     1936 id="Picture_x0020_34" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:546pt;
     1937 height:324pt;visibility:visible;mso-wrap-style:square'>
     1938 <v:imagedata src="Fit%20Peaks_files/image012.png" o:title=""/>
     1939</v:shape><![endif]--><![if !vml]><img border=0 width=728 height=432
     1940src="Fit%20Peaks_files/image012.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
     1941
     1942<h2>Step 7. Review Cell Choices</h2>
    16221943
    16231944<p class=MsoNormal>Review the list of cells associated with the <b
    1624 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1945style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16251946mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    16261947Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> data item.
     
    16331954
    16341955<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1635  id="Picture_x0020_38" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
     1956 id="Picture_x0020_35" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
    16361957 height:450pt;visibility:visible;mso-wrap-style:square'>
    1637  <v:imagedata src="Fit%20Peaks_files/image015.png" o:title=""/>
     1958 <v:imagedata src="Fit%20Peaks_files/image013.png" o:title=""/>
    16381959</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1639 src="Fit%20Peaks_files/image015.png" v:shapes="Picture_x0020_38"><![endif]></span><span
     1960src="Fit%20Peaks_files/image013.png" v:shapes="Picture_x0020_35"><![endif]></span><span
    16401961style='mso-spacerun:yes'> </span></p>
    16411962
     
    16441965
    16451966<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1646  id="Picture_x0020_39" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
     1967 id="Picture_x0020_36" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
    16471968 height:450pt;visibility:visible;mso-wrap-style:square'>
    1648  <v:imagedata src="Fit%20Peaks_files/image016.png" o:title=""/>
     1969 <v:imagedata src="Fit%20Peaks_files/image014.png" o:title=""/>
    16491970</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1650 src="Fit%20Peaks_files/image016.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
    1651 
    1652 <h2><span class=GramE>Step 8.</span> Select/Refine Cell</h2>
     1971src="Fit%20Peaks_files/image014.png" v:shapes="Picture_x0020_36"><![endif]></span></p>
     1972
     1973<h2>Step 8. Select/Refine Cell</h2>
    16531974
    16541975<p class=MsoNormal>Select the cell with M20 ~ 2970 with a = 4.15683 Å. This
    1655 indexes all peaks with almost a perfect fit to the peak positions (compare dashed
    1656 red lines to solid blue ones). Import the cell information using the <b
    1657 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1976indexes all peaks with almost a perfect fit to the peak positions (compare
     1977dashed red lines to solid blue ones). Import the cell information using the <b
     1978style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16581979mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    16591980Calibri;mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Copy Cell</span></b>
    16601981menu option. Then optimize the cell by refining the lattice parameters and the
    1661 two-theta zero: click on the refine checkbox next to the <b style='mso-bidi-font-weight:
    1662 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1663 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1664 mso-bidi-theme-font:minor-latin'>Zero offset</span></b> value and then the <b
    1665 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1666 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1667 Calibri;mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Refine Cell</span></b>
    1668 menu option. The M20 improves to ~3600 and <span class=GramE>the a</span> cell
    1669 parameter value shifts from 4.15683 to 4.15691 when zero is refined. (NB: The
    1670 certificate value for NIST SRM 660a is 4.15692 Å). Press the <b
    1671 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1672 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1673 Calibri;mso-bidi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span>
    1674 positions </span></b>button to update the plot including the refined <b
    1675 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1676 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1677 Calibri;mso-bidi-theme-font:minor-latin'>Zero offset</span></b> (in this case
    1678 hardly anything happens!). <span style='mso-spacerun:yes'> </span></p>
     1982two-theta zero: click on the <b style='mso-bidi-font-weight:normal'><span
     1983style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1984mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>checkbox</span>
     1985next to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1986"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1987minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Zero
     1988offset</span></b> value and then the <b style='mso-bidi-font-weight:normal'><span
     1989style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1990mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1991minor-latin'>Cell Index/Refine/Refine Cell</span></b> menu option. The M20
     1992improves to ~3600 and <span class=GramE>the a</span> cell parameter value
     1993shifts from 4.15683 to 4.15691 when zero is refined. (NB: The certificate value
     1994for NIST SRM 660a is 4.15692 Å). Press the <b style='mso-bidi-font-weight:normal'><span
     1995style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1996mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1997minor-latin'>Show <span class=SpellE>hkl</span> positions </span></b>button to
     1998update the plot including the refined <b style='mso-bidi-font-weight:normal'><span
     1999style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2000mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2001minor-latin'>Zero offset</span></b> (in this case hardly anything
     2002happens!).<span style='mso-spacerun:yes'>  </span></p>
    16792003
    16802004<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1681  id="Picture_x0020_17" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:527.25pt;
    1682  height:334.5pt;visibility:visible;mso-wrap-style:square'>
    1683  <v:imagedata src="Fit%20Peaks_files/image017.png" o:title=""/>
    1684 </v:shape><![endif]--><![if !vml]><img border=0 width=703 height=446
    1685 src="Fit%20Peaks_files/image017.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
     2005 id="Picture_x0020_37" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:546pt;
     2006 height:309.75pt;visibility:visible;mso-wrap-style:square'>
     2007 <v:imagedata src="Fit%20Peaks_files/image015.png" o:title=""/>
     2008</v:shape><![endif]--><![if !vml]><img border=0 width=728 height=413
     2009src="Fit%20Peaks_files/image015.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
    16862010
    16872011<p class=MsoNormal>Notice that a new entry heads the list in the <b
    1688 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2012style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16892013mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    16902014Calibri;mso-bidi-theme-font:minor-latin'>Indexing Result</span></b> section of
    1691 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1692 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1693 Calibri;mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Refine</span></b>
    1694 window with an improved M20(~3600) and a new value for <b style='mso-bidi-font-weight:
    1695 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1696 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1697 mso-bidi-theme-font:minor-latin'>Zero offset</span></b> is shown. NB: the <b
    1698 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2015the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2016mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2017Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window with
     2018an improved <span class=GramE>M20(</span>~3600) and a new value for <b
     2019style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2020mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2021Calibri;mso-bidi-theme-font:minor-latin'>Zero offset</span></b> is shown. NB:
     2022the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16992023mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show <span
    17002024class=SpellE>hkl</span> positions</span></b> button has an additional use; you
    17012025can enter the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1702 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2026style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17032027mso-hansi-theme-font:minor-latin'>Bravais</span></b></span><b style='mso-bidi-font-weight:
    1704 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2028normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    17052029minor-latin;mso-hansi-theme-font:minor-latin'> lattice</span></b>, <b
    1706 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2030style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17072031mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Space group</span></b>
    1708 &amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2032&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17092033mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unit cell</span></b>
    17102034for any material. Then pressing <b style='mso-bidi-font-weight:normal'><span
    1711 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2035style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17122036mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
    17132037will use that cell to index the lines in <b style='mso-bidi-font-weight:normal'><span
    1714 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2038style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17152039mso-hansi-theme-font:minor-latin'>Index Peak List</span></b>. This might be
    17162040useful to identify e.g. a second phase in your pattern.</p>
    17172041
    17182042<p class=MsoNormal>(Optional) Finally, use of the <b style='mso-bidi-font-weight:
    1719 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2043normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    17202044minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1721 mso-bidi-theme-font:minor-latin'>Cell Index/Refine/New phase</span></b> menu
    1722 option allows one to create a phase with these lattice parameters in the data
    1723 tree under <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1724 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2045mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Make new phase</span></b>
     2046menu option allows one to create a phase with these lattice parameters in the
     2047data tree under <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2048"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    17252049minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Phases</span></b>.<span
    17262050style='mso-spacerun:yes'>  </span>A name for the new phase is requested. This
    17272051creates the tree item <b style='mso-bidi-font-weight:normal'><span
    1728 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2052style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17292053mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    17302054minor-latin'>Phases</span></b> (if it wasn’t already present). This new phase
    1731 can be used in future analysis (e.g. <span class=SpellE>Rietveld</span> or
    1732 Pawley refinement).</p>
     2055can be used in future analysis (e.g. Rietveld or Pawley refinement).</p>
    17332056
    17342057<p class=MsoNormal>To continue with the second part of this exercise, select
    17352058the menu item <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1736 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2059"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    17372060minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>File/New
    17382061project</span></b> in the <b style='mso-bidi-font-weight:normal'><span
    1739 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2062style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17402063mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    17412064minor-latin'>GSAS-II data tree </span></b>window. You will be asked if you want
    17422065the current project saved; if <span class=GramE><b style='mso-bidi-font-weight:
    1743 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2066normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    17442067minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    17452068mso-bidi-theme-font:minor-latin'>Yes</span></b></span> then all the peak
    17462069fitting/indexing &amp; cell refinement results will be saved to the <b
    1747 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2070style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17482071mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    17492072Calibri;mso-bidi-theme-font:minor-latin'>LaB6.gpx</span></b> file. If <b
    1750 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2073style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17512074mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    17522075Calibri;mso-bidi-theme-font:minor-latin'>No</span></b> then the file will
     
    17612084(aka “<a href="http://en.wikipedia.org/wiki/Kryptonite">kryptonite</a>”). The
    17622085data were also collected on 11BM-B at APS. The unit cell is monoclinic so it is
    1763 a more substantial test of the indexing capability of GSAS-II.</p>
    1764 
    1765 <h2><span class=GramE>Step 1.</span> Read in the data. </h2>
     2086a more substantial test of the indexing capability of GSAS-II. The required
     2087data files should have been downloaded when you downloaded this tutorial.
     2088Otherwise you will need to get them manually from <span style='mso-fareast-font-family:
     2089Calibri;mso-fareast-theme-font:minor-latin'><a
     2090href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/FitPeaks/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/FitPeaks/</a>.
     2091Be sure to get both </span><b style='mso-bidi-font-weight:normal'><span
     2092style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2093mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
     2094minor-latin'>11bmb_6231.fxye</span></b><span style='mso-fareast-font-family:
     2095Calibri;mso-fareast-theme-font:minor-latin'> and </span><b style='mso-bidi-font-weight:
     2096normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2097minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
     2098mso-hansi-theme-font:minor-latin'>11bmb_6231.prm</span></b></p>
     2099
     2100<h2>Step 1. Read in the data. </h2>
    17662101
    17672102<p class=MsoNormal>The file is <b style='mso-bidi-font-weight:normal'><span
    1768 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1769 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1770 minor-latin'>\Exercises\kryptonite\11bmb_6231.fxye</span></b>; it has a
    1771 corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1772 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2103style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2104mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2105minor-latin'>\exercises\<span class=SpellE>FitPeaks</span>\11bmb_6231.fxye</span></b>;
     2106it has a corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     2107style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17732108mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    17742109minor-latin'>prm</span></b></span> file. Load them in &amp; the plot is</p>
    17752110
    17762111<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1777  id="Picture_x0020_18" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:525pt;
     2112 id="Picture_x0020_38" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:525pt;
    17782113 height:450pt;visibility:visible;mso-wrap-style:square'>
    1779  <v:imagedata src="Fit%20Peaks_files/image018.png" o:title=""/>
     2114 <v:imagedata src="Fit%20Peaks_files/image016.png" o:title=""/>
    17802115</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1781 src="Fit%20Peaks_files/image018.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
     2116src="Fit%20Peaks_files/image016.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
    17822117
    17832118<p class=MsoNormal>I’ve zoomed in &amp; shifted the plot some to highlight the
     
    17872122
    17882123<p class=MsoNormal>Set the limits as <b style='mso-bidi-font-weight:normal'><span
    1789 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2124style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17902125mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    17912126minor-latin'>3</span></b> and <b style='mso-bidi-font-weight:normal'><span
    1792 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2127style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17932128mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    17942129minor-latin'>9</span></b>.</p>
     
    17982133<p class=MsoNormal>Pick all peaks you can see between the limits (including the
    17992134small ones); use <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1800 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2135"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    18012136minor-latin'>Auto search</span></b> to start and then fill in by hand: Add
    18022137peaks by left-clicking on a data point near the top of the peak. Peak positions
     
    18082143
    18092144<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1810  id="Picture_x0020_19" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
     2145 id="Picture_x0020_39" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
    18112146 height:450pt;visibility:visible;mso-wrap-style:square'>
    1812  <v:imagedata src="Fit%20Peaks_files/image019.png" o:title=""/>
     2147 <v:imagedata src="Fit%20Peaks_files/image017.png" o:title=""/>
    18132148</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1814 src="Fit%20Peaks_files/image019.png" v:shapes="Picture_x0020_19"><![endif]></span><br
     2149src="Fit%20Peaks_files/image017.png" v:shapes="Picture_x0020_39"><![endif]></span><br
    18152150clear=all style='mso-special-character:line-break'>
    18162151</p>
    18172152
    1818 <h2><span class=GramE>Step 4.</span> Refine peaks</h2>
    1819 
    1820 <p class=MsoNormal>Following the steps used in the LaB<sub>6</sub> example above,
    1821 refine the peaks and the profile shape parameters in <b style='mso-bidi-font-weight:
    1822 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1823 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1824 mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. You will be
    1825 asked for a project file name at the first refinement (I used ‘<span
     2153<h2>Step 4. Refine peaks</h2>
     2154
     2155<p class=MsoNormal>Following the steps used in the LaB<sub>6</sub> example
     2156above, refine the peaks and the profile shape parameters in <b
     2157style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2158mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2159Calibri;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. You
     2160will be asked for a project file name at the first refinement (I used ‘<span
    18262161class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1827 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2162"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    18282163minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>jadarite</span></b></span><b
    1829 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2164style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18302165mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    18312166Calibri;mso-bidi-theme-font:minor-latin'>’</span></b>). In the end my
    18322167refinement converged at <span class=SpellE>Rwp</span>=11.41% and some peaks do
    18332168show some discrepancy as the sample is more complex than the simple <b
    1834 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2169style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18352170mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    18362171Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
    1837 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2172normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    18382173minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    18392174mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:
    1840 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2175normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    18412176minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    18422177mso-bidi-theme-font:minor-latin'>W</span></b>, <b style='mso-bidi-font-weight:
    1843 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2178normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    18442179minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    18452180mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:
    1846 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2181normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    18472182minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    18482183mso-bidi-theme-font:minor-latin'>Y</span></b> model can accommodate. Make sure
     
    18502185troublesome). However, this is good enough to proceed.</p>
    18512186
    1852 <h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2>
     2187<h2>Step 5. Prepare Indexing Peak List</h2>
    18532188
    18542189<p class=MsoNormal>As before do <b style='mso-bidi-font-weight:normal'><span
    1855 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2190style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18562191mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    18572192minor-latin'>Operations/Load/Reload</span></b> in the <b style='mso-bidi-font-weight:
    1858 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2193normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    18592194minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    18602195mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> window.</p>
    18612196
    1862 <h2><span class=GramE>Step 6.</span> Index the cell</h2>
     2197<h2>Step 6. Index the cell</h2>
    18632198
    18642199<p class=MsoNormal>Let’s assume that we know the cell is primitive monoclinic.
     
    18682203
    18692204<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
    1870 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2205style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18712206mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    18722207minor-latin'>Monoclinic-P</span></b> and do <b style='mso-bidi-font-weight:
    1873 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2208normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    18742209minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    18752210mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Index cell</span></b> in the
    1876 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2211<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18772212mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    18782213Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window.
     
    18822217console display). Once this is seen (it may take more than one try to get this)
    18832218you can stop the indexing search by pressing <b style='mso-bidi-font-weight:
    1884 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2219normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    18852220minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    18862221mso-bidi-theme-font:minor-latin'>Cancel</span></b> on the progress bar window.
    18872222Notice the ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
    1888 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2223"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    18892224minor-latin'>keep</span></b>’ column; this allows you to keep some solutions
    18902225from one indexing run to the next. It may take more than one press to fully
     
    18922227
    18932228<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1894  id="Picture_x0020_20" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
     2229 id="Picture_x0020_40" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
    18952230 height:450pt;visibility:visible;mso-wrap-style:square'>
    1896  <v:imagedata src="Fit%20Peaks_files/image020.png" o:title=""/>
     2231 <v:imagedata src="Fit%20Peaks_files/image018.png" o:title=""/>
    18972232</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1898 src="Fit%20Peaks_files/image020.png" v:shapes="Picture_x0020_20"><![endif]><!--[if gte vml 1]><v:shape
    1899  id="Picture_x0020_21" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:527.25pt;
    1900  height:376.5pt;visibility:visible;mso-wrap-style:square'>
    1901  <v:imagedata src="Fit%20Peaks_files/image021.png" o:title=""/>
    1902 </v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502
    1903 src="Fit%20Peaks_files/image021.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
    1904 
    1905 <p class=MsoNormal>Notice other equally good M20 results with different
    1906 volumes; other solutions may be obtained as you keep trying the indexing. Be
    1907 sure to use <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1908 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1909 minor-latin'>Keep</span></b> to keep good ones as you try new indexing runs.
    1910 The best solution is the one with the smaller volume and &#946; &gt; 90 deg.
    1911 The plot shows every peak indexed including a weak peak not selected for the
    1912 peak fitting, although the weak peak at 2<span style='font-family:Symbol;
    1913 mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
    1914 symbol;mso-symbol-font-family:Symbol'>Q</span></span>~7.3 has a shoulder that
    1915 wasn’t indexed. I presume that is a contaminant. Copy the best cell and try to
    1916 refine it along with the <b style='mso-bidi-font-weight:normal'><span
    1917 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1918 mso-hansi-theme-font:minor-latin'>Zero offset</span></b>. I obtained an
    1919 improved M20 ~444 and slightly different lattice parameters. Try different
    1920 space groups, pressing the <b style='mso-bidi-font-weight:normal'><span
    1921 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2233src="Fit%20Peaks_files/image018.png" v:shapes="Picture_x0020_40"><![endif]><!--[if gte vml 1]><v:shape
     2234 id="Picture_x0020_41" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:546pt;
     2235 height:348.75pt;visibility:visible;mso-wrap-style:square'>
     2236 <v:imagedata src="Fit%20Peaks_files/image019.png" o:title=""/>
     2237</v:shape><![endif]--><![if !vml]><img border=0 width=728 height=465
     2238src="Fit%20Peaks_files/image019.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
     2239
     2240<p class=MsoNormal>Notice there may be other equally good M20 results with
     2241different volumes; other solutions may be obtained as you keep trying the
     2242indexing. Be sure to use <b style='mso-bidi-font-weight:normal'><span
     2243style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2244mso-hansi-theme-font:minor-latin'>Keep</span></b> to keep good ones as you try
     2245new indexing runs. The best solution is the one with the smaller volume and
     2246&#946; &gt; 90 deg. The plot shows every peak indexed including a weak peak not
     2247selected for the peak fitting, although the weak peak at 2<span
     2248style='font-family:Symbol;mso-char-type:symbol;mso-symbol-font-family:Symbol'><span
     2249style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span>~7.3
     2250has a shoulder that wasn’t indexed. I presume that is a contaminant. Copy the
     2251best cell and try to refine it along with the <b style='mso-bidi-font-weight:
     2252normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2253minor-latin;mso-hansi-theme-font:minor-latin'>Zero offset</span></b>. I
     2254obtained an improved M20 ~444 and slightly different lattice parameters. Try
     2255different space groups, pressing the <b style='mso-bidi-font-weight:normal'><span
     2256style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19222257mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
    19232258each time to see which lines vanish. By sliding the cursor over the index lines
     
    19262261accidental but the 0k0; k&#8800;2n and h0l; h+l&#8800;2n ones characterize the
    19272262space group P2<sub>1</sub>/n. Armed with this information you can <b
    1928 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2263style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19292264mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    19302265Calibri;mso-bidi-theme-font:minor-latin'>Make new phase</span></b> for the
    19312266indexed cell (I called it ‘<b style='mso-bidi-font-weight:normal'><span
    1932 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2267style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19332268mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    19342269minor-latin'>kryptonite’</span></b>) and select <b style='mso-bidi-font-weight:
    1935 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2270normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    19362271minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> from
    19372272the GSAS-II data tree.</p>
    19382273
    19392274<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1940  id="Picture_x0020_36" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:542.25pt;
    1941  height:356.25pt;visibility:visible;mso-wrap-style:square'>
    1942  <v:imagedata src="Fit%20Peaks_files/image022.png" o:title=""/>
    1943 </v:shape><![endif]--><![if !vml]><img border=0 width=723 height=475
    1944 src="Fit%20Peaks_files/image022.png" v:shapes="Picture_x0020_36"><![endif]></span><span
     2275 id="Picture_x0020_42" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:542.25pt;
     2276 height:375pt;visibility:visible;mso-wrap-style:square'>
     2277 <v:imagedata src="Fit%20Peaks_files/image020.png" o:title=""/>
     2278</v:shape><![endif]--><![if !vml]><img border=0 width=723 height=500
     2279src="Fit%20Peaks_files/image020.png" v:shapes="Picture_x0020_42"><![endif]></span><span
    19452280style='mso-spacerun:yes'> </span></p>
    19462281
     
    19492284
    19502285<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1951  id="Picture_x0020_23" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:333.75pt;
    1952  height:209.25pt;visibility:visible;mso-wrap-style:square'>
    1953  <v:imagedata src="Fit%20Peaks_files/image023.png" o:title=""/>
    1954 </v:shape><![endif]--><![if !vml]><img border=0 width=445 height=279
    1955 src="Fit%20Peaks_files/image023.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
     2286 id="Picture_x0020_43" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:228.75pt;
     2287 height:168pt;visibility:visible;mso-wrap-style:square'>
     2288 <v:imagedata src="Fit%20Peaks_files/image021.png" o:title=""/>
     2289</v:shape><![endif]--><![if !vml]><img border=0 width=305 height=224
     2290src="Fit%20Peaks_files/image021.png" v:shapes="Picture_x0020_43"><![endif]></span></p>
    19562291
    19572292<p class=MsoNormal>This concludes this exercise; <span class=GramE><b
    1958 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1959 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1960 Calibri;mso-bidi-theme-font:minor-latin'>Save</span></b></span> the project file
    1961 as it is needed for the <b style='mso-bidi-font-weight:normal'><span
    1962 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1963 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1964 minor-latin'><a href="Charge%20Flipping%20in%20GSAS.htm">Charge Flipping</a></span></b>
    1965 exercise. The features of the <b style='mso-bidi-font-weight:normal'><span
    1966 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1967 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1968 minor-latin'>Phase Data</span></b> window will be presented in other exercises.</p>
     2293style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2294mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2295Calibri;mso-bidi-theme-font:minor-latin'>Save</span></b></span> the project
     2296file as it is needed for the <b style='mso-bidi-font-weight:normal'><span
     2297style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2298mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2299minor-latin'>Charge Flipping</span></b> <b style='mso-bidi-font-weight:normal'><span
     2300style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2301mso-hansi-theme-font:minor-latin'>in GSAS</span></b> exercise. The features of
     2302the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2303mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2304Calibri;mso-bidi-theme-font:minor-latin'>Phase Data</span></b> window will be
     2305presented in other exercises.</p>
    19692306
    19702307<h1><a name="sucrose_peak_fit"></a>3<sup>rd</sup> Fit Peaks/<span class=SpellE>Autoindexing</span>
     
    19742311sucrose in preparation for a charge flipping exercise. If continuing from the
    19752312previous indexing example do <b style='mso-bidi-font-weight:normal'><span
    1976 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2313style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19772314mso-hansi-theme-font:minor-latin'>File/New project</span></b> from the main
    19782315GSAS-II data tree menu; you will be asked if you wish to save the old project.
    19792316The data were also collected on 11BM-B at APS. The unit cell is monoclinic so
    1980 is a more substantial test of the indexing capability of GSAS-II.</p>
    1981 
    1982 <h2><span class=GramE>Step 1.</span> Read in the data. </h2>
     2317is another more substantial test of the indexing capability of GSAS-II. The
     2318required data files should have been downloaded when you downloaded this
     2319tutorial. Otherwise you will need to get them manually from <span
     2320style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'><a
     2321href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/FitPeaks/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/FitPeaks/</a>.
     2322Be sure to get </span><b style='mso-bidi-font-weight:normal'><span
     2323style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2324mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
     2325minor-latin'>11bmb_8714.fxye<span class=GramE>, <span style='font-family:"Times New Roman",serif;
     2326font-weight:normal'><span style='mso-spacerun:yes'> </span></span>11bmb</span>_8716.fxye</span></b><span
     2327style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> and
     2328the corresponding .<span class=SpellE>prm</span> files.</span></p>
     2329
     2330<h2>Step 1. Read in the data. </h2>
    19832331
    19842332<p class=MsoNormal>The file is <b style='mso-bidi-font-weight:normal'><span
    1985 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1986 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1987 minor-latin'>\Exercises\sucrose\11bmb_8716.fxye</span></b>; it has a
    1988 corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1989 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2333style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2334mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2335minor-latin'>\exercises\<span class=SpellE>FitPeaks</span>\11bmb_8716.fxye</span></b>;
     2336it has a corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     2337style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19902338mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    19912339minor-latin'>prm</span></b></span> file and is for Domino® sugar ground under
    1992 acetone. <span class=GramE>The other <span class=SpellE><b style='mso-bidi-font-weight:
    1993 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1994 minor-latin;mso-hansi-theme-font:minor-latin'>fxye</span></b></span> file in
    1995 this directory <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1996 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1997 minor-latin'>11bmb_8714.fxye</span></b> is for Domino® 10X powdered sugar used
    1998 “as is” out of the box.</span> Load the <b style='mso-bidi-font-weight:normal'><span
    1999 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2000 mso-hansi-theme-font:minor-latin'>8716</span></b> file in &amp; the plot is</p>
     2340acetone. The other <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     2341style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2342mso-hansi-theme-font:minor-latin'>fxye</span></b></span> file in this directory
     2343<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2344mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>11bmb_8714.fxye</span></b>
     2345is for Domino® 10X powdered sugar used “as is” out of the box. Load the <b
     2346style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2347mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>8716</span></b>
     2348file in &amp; the plot is</p>
    20012349
    20022350<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2003  id="Picture_x0020_31" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
     2351 id="Picture_x0020_44" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
    20042352 height:450pt;visibility:visible;mso-wrap-style:square'>
    2005  <v:imagedata src="Fit%20Peaks_files/image024.png" o:title=""/>
     2353 <v:imagedata src="Fit%20Peaks_files/image022.png" o:title=""/>
    20062354</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2007 src="Fit%20Peaks_files/image024.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
     2355src="Fit%20Peaks_files/image022.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
    20082356
    20092357<p class=MsoNormal>I’ve zoomed in &amp; shifted the plot some to highlight the
    2010 lower part of the pattern; I’ve also chosen to plot the square root of the
    2011 intensity (use ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
    2012 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2013 minor-latin'>S</span></b>’ key) as this shows weak peaks better.</p>
     2358lower part of the pattern; I’ve also chosen to plot the square root of the intensity
     2359(use ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2360mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>S</span></b>’
     2361key) as this shows weak peaks better.</p>
    20142362
    20152363<h2>Step 2 Set limits</h2>
    20162364
    20172365<p class=MsoNormal>Set the limits as <b style='mso-bidi-font-weight:normal'><span
    2018 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2366style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20192367mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    20202368minor-latin'>2</span></b> and <b style='mso-bidi-font-weight:normal'><span
    2021 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2369style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20222370mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    20232371minor-latin'>8</span></b>.</p>
     
    20272375<p class=MsoNormal>Pick all peaks you can see between the limits (including the
    20282376small ones); use <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2029 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2377"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    20302378minor-latin'>Auto search</span></b> to start and then fill in by hand: Add
    20312379peaks by left-clicking on a data point near the top of the peak. Peak positions
    20322380can be moved by dragging the peak line and peaks can be deleted by
    20332381right-clicking on them. This only works when the zoom and reposition modes
    2034 (below) are not selected. Also note the shoulder at ~6.3 <span class=SpellE>deg</span>
    2035 that should be added to the list. I skipped a couple of very weak peaks; the total
     2382(below) are not selected. An easy to shift the view is to use the ‘&lt;’ and ‘&gt;’
     2383buttons. Also note the shoulder at ~6.3 <span class=SpellE>deg</span> that
     2384should be added to the list. I skipped a couple of very weak peaks; the total
    20362385list has &gt;28 peaks.</p>
    20372386
    20382387<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2039  id="Picture_x0020_32" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
     2388 id="Picture_x0020_45" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
    20402389 height:450pt;visibility:visible;mso-wrap-style:square'>
    2041  <v:imagedata src="Fit%20Peaks_files/image025.png" o:title=""/>
     2390 <v:imagedata src="Fit%20Peaks_files/image023.png" o:title=""/>
    20422391</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2043 src="Fit%20Peaks_files/image025.png" v:shapes="Picture_x0020_32"><![endif]></span><br
     2392src="Fit%20Peaks_files/image023.png" v:shapes="Picture_x0020_45"><![endif]></span><br
    20442393clear=all style='mso-special-character:line-break'>
    20452394</p>
    20462395
    2047 <h2><span class=GramE>Step 4.</span> Refine peaks</h2>
     2396<h2>Step 4. Refine peaks</h2>
    20482397
    20492398<p class=MsoNormal>Following the steps used in the LaB<sub>6</sub> and
    20502399kryptonite examples above, refine the peaks and the profile shape parameters in
    2051 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2400<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20522401mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    20532402Calibri;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. You
    20542403will be asked for a project file name at the first refinement (I used ‘<b
    2055 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2404style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20562405mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    20572406Calibri;mso-bidi-theme-font:minor-latin'>sucrose’</span></b>). In the end my
    2058 refinement converged at <span class=SpellE>Rwp</span>=7.15% and some peaks do
     2407refinement converged at <span class=SpellE>Rwp</span>=6.69% and some peaks do
    20592408show some discrepancy as the sample is more complex than the simple <b
    2060 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2409style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20612410mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    20622411Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
    2063 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2412normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    20642413minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    20652414mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:
    2066 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2415normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    20672416minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    20682417mso-bidi-theme-font:minor-latin'>W</span></b>, <b style='mso-bidi-font-weight:
    2069 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2418normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    20702419minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    20712420mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:
    2072 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2421normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    20732422minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    20742423mso-bidi-theme-font:minor-latin'>Y</span></b> model can accommodate. Make sure
    20752424no peaks drift away during refinement. However, this is good enough to proceed.</p>
    20762425
    2077 <h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2>
     2426<h2>Step 5. Prepare Indexing Peak List</h2>
    20782427
    20792428<p class=MsoNormal>As before do <b style='mso-bidi-font-weight:normal'><span
    2080 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2429style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20812430mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    20822431minor-latin'>Operations/Load/Reload</span></b> in the <b style='mso-bidi-font-weight:
    2083 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2432normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    20842433minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    20852434mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> window.</p>
    20862435
    2087 <h2><span class=GramE>Step 6.</span> Index the cell</h2>
     2436<h2>Step 6. Index the cell</h2>
    20882437
    20892438<p class=MsoNormal>Let’s assume that we know the cell in primitive monoclinic.
     
    20932442
    20942443<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
    2095 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2444style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20962445mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    20972446minor-latin'>Monoclinic-P</span></b> and do <b style='mso-bidi-font-weight:
    2098 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2447normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    20992448minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    21002449mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Index cell</span></b> in the
    2101 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2450<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21022451mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    21032452Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window.
     
    21082457Once this is seen (it may take more than one try to get this) you can stop the
    21092458indexing search by pressing <b style='mso-bidi-font-weight:normal'><span
    2110 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2459style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    21112460mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    21122461minor-latin'>Cancel</span></b> on the progress bar window. Notice the ‘<b
     
    21162465
    21172466<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2118  id="Picture_x0020_33" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:527.25pt;
    2119  height:376.5pt;visibility:visible;mso-wrap-style:square'>
    2120  <v:imagedata src="Fit%20Peaks_files/image026.png" o:title=""/>
    2121 </v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502
    2122 src="Fit%20Peaks_files/image026.png" v:shapes="Picture_x0020_33"><![endif]><!--[if gte vml 1]><v:shape
    2123  id="Picture_x0020_34" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
     2467 id="Picture_x0020_46" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:546pt;
     2468 height:5in;visibility:visible;mso-wrap-style:square'>
     2469 <v:imagedata src="Fit%20Peaks_files/image024.png" o:title=""/>
     2470</v:shape><![endif]--><![if !vml]><img border=0 width=728 height=480
     2471src="Fit%20Peaks_files/image024.png" v:shapes="Picture_x0020_46"><![endif]><!--[if gte vml 1]><v:shape
     2472 id="Picture_x0020_47" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
    21242473 height:450pt;visibility:visible;mso-wrap-style:square'>
    2125  <v:imagedata src="Fit%20Peaks_files/image027.png" o:title=""/>
     2474 <v:imagedata src="Fit%20Peaks_files/image025.png" o:title=""/>
    21262475</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2127 src="Fit%20Peaks_files/image027.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
     2476src="Fit%20Peaks_files/image025.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
    21282477
    21292478<p class=MsoNormal>Notice there may be other equally good M20 results with
    21302479different volumes; still other solutions may be obtained as you keep trying the
    21312480indexing. Be sure to use <b style='mso-bidi-font-weight:normal'><span
    2132 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2481style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    21332482mso-hansi-theme-font:minor-latin'>Keep</span></b> to keep good ones as you try
    21342483new indexing runs. The best solution is the one with the smaller volume and
     
    21362485not selected for the peak fitting. Copy the best cell and try to refine it
    21372486along with the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2138 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2139 minor-latin'>Zero offset</span></b>. I obtained an improved M20 ~1257 and
     2487"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2488minor-latin'>Zero offset</span></b>. I obtained an improved M20 ~1300 and
    21402489slightly different lattice parameters. Try different space groups, pressing the
    2141 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2490<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21422491mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show <span
    21432492class=SpellE>hkl</span> positions</span></b> each time to see which lines
    2144 vanish. The correct space group is P2<sub>1</sub>. Armed with this information
    2145 you can <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2493vanish. The correct space group is P2<sub>1</sub>. Armed with this information you
     2494can <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21462495mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    21472496Calibri;mso-bidi-theme-font:minor-latin'>Make new phase</span></b> for the
    21482497indexed cell (I called it ‘<b style='mso-bidi-font-weight:normal'><span
    2149 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2498style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    21502499mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    21512500minor-latin'>sucrose</span></b>) and select <b style='mso-bidi-font-weight:
    2152 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2501normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    21532502minor-latin;mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b> from
    21542503the GSAS-II data tree.</p>
    21552504
    21562505<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2157  id="Picture_x0020_35" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:542.25pt;
    2158  height:351pt;visibility:visible;mso-wrap-style:square'>
    2159  <v:imagedata src="Fit%20Peaks_files/image028.png" o:title=""/>
    2160 </v:shape><![endif]--><![if !vml]><img border=0 width=723 height=468
    2161 src="Fit%20Peaks_files/image028.png" v:shapes="Picture_x0020_35"><![endif]></span><span
     2506 id="Picture_x0020_48" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:542.25pt;
     2507 height:375pt;visibility:visible;mso-wrap-style:square'>
     2508 <v:imagedata src="Fit%20Peaks_files/image026.png" o:title=""/>
     2509</v:shape><![endif]--><![if !vml]><img border=0 width=723 height=500
     2510src="Fit%20Peaks_files/image026.png" v:shapes="Picture_x0020_48"><![endif]></span><span
    21622511style='mso-spacerun:yes'> </span></p>
    21632512
    21642513<p class=MsoNormal>Notice that the lattice parameters and space group have been
    21652514set for you. This concludes this exercise; <b style='mso-bidi-font-weight:normal'><span
    2166 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2515style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    21672516mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    21682517minor-latin'>Save</span></b> the project file as it is needed for the sucrose <b
    2169 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2170 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2171 Calibri;mso-bidi-theme-font:minor-latin'><a
    2172 href="Charge%20Flipping%20-%20sucrose.htm">Charge Flipping</a></span></b>
    2173 exercise. The features of the <b style='mso-bidi-font-weight:normal'><span
    2174 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2518style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2519mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2520Calibri;mso-bidi-theme-font:minor-latin'>Charge Flipping</span></b> exercise.
     2521The features of the <b style='mso-bidi-font-weight:normal'><span
     2522style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    21752523mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    21762524minor-latin'>Phase Data</span></b> window will be presented in other exercises.</p>
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