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| 6 | |
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| 11 | <meta name=Originator content="Microsoft Word 14"> |
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| 17 | o\:* {behavior:url(#default#VML);} |
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| 18 | w\:* {behavior:url(#default#VML);} |
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| 19 | .shape {behavior:url(#default#VML);} |
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| 20 | </style> |
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| 21 | <![endif]--><!--[if gte mso 9]><xml> |
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| [585] | 22 | <o:DocumentProperties> |
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| 23 | <o:Author>Von Dreele</o:Author> |
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| 24 | <o:LastAuthor>Von Dreele</o:LastAuthor> |
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| [1009] | 25 | <o:Revision>31</o:Revision> |
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| 26 | <o:TotalTime>773</o:TotalTime> |
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| [588] | 27 | <o:Created>2012-05-05T16:28:00Z</o:Created> |
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| [1009] | 28 | <o:LastSaved>2013-07-24T21:07:00Z</o:LastSaved> |
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| [864] | 29 | <o:Pages>11</o:Pages> |
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| [1009] | 30 | <o:Words>2707</o:Words> |
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| 31 | <o:Characters>15435</o:Characters> |
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| [585] | 32 | <o:Company>Argonne National Laboratory</o:Company> |
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| 35 | <o:CharactersWithSpaces>18106</o:CharactersWithSpaces> |
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| [585] | 37 | </o:DocumentProperties> |
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| 38 | <o:OfficeDocumentSettings> |
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| 39 | <o:AllowPNG/> |
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| 40 | </o:OfficeDocumentSettings> |
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| 43 | <link rel=colorSchemeMapping href="Fit%20Peaks_files/colorschememapping.xml"> |
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| 75 | </w:Compatibility> |
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| 304 | UnhideWhenUsed="false" Name="Colorful Grid Accent 5"/> |
|---|
| 305 | <w:LsdException Locked="false" Priority="60" SemiHidden="false" |
|---|
| 306 | UnhideWhenUsed="false" Name="Light Shading Accent 6"/> |
|---|
| 307 | <w:LsdException Locked="false" Priority="61" SemiHidden="false" |
|---|
| 308 | UnhideWhenUsed="false" Name="Light List Accent 6"/> |
|---|
| 309 | <w:LsdException Locked="false" Priority="62" SemiHidden="false" |
|---|
| 310 | UnhideWhenUsed="false" Name="Light Grid Accent 6"/> |
|---|
| 311 | <w:LsdException Locked="false" Priority="63" SemiHidden="false" |
|---|
| 312 | UnhideWhenUsed="false" Name="Medium Shading 1 Accent 6"/> |
|---|
| 313 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 314 | UnhideWhenUsed="false" Name="Medium Shading 2 Accent 6"/> |
|---|
| 315 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 316 | UnhideWhenUsed="false" Name="Medium List 1 Accent 6"/> |
|---|
| 317 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 318 | UnhideWhenUsed="false" Name="Medium List 2 Accent 6"/> |
|---|
| 319 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 320 | UnhideWhenUsed="false" Name="Medium Grid 1 Accent 6"/> |
|---|
| 321 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 322 | UnhideWhenUsed="false" Name="Medium Grid 2 Accent 6"/> |
|---|
| 323 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 324 | UnhideWhenUsed="false" Name="Medium Grid 3 Accent 6"/> |
|---|
| 325 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 326 | UnhideWhenUsed="false" Name="Dark List Accent 6"/> |
|---|
| 327 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 328 | UnhideWhenUsed="false" Name="Colorful Shading Accent 6"/> |
|---|
| 329 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 330 | UnhideWhenUsed="false" Name="Colorful List Accent 6"/> |
|---|
| 331 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 332 | UnhideWhenUsed="false" Name="Colorful Grid Accent 6"/> |
|---|
| 333 | <w:LsdException Locked="false" Priority="19" SemiHidden="false" |
|---|
| 334 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Emphasis"/> |
|---|
| 335 | <w:LsdException Locked="false" Priority="21" SemiHidden="false" |
|---|
| 336 | UnhideWhenUsed="false" QFormat="true" Name="Intense Emphasis"/> |
|---|
| 337 | <w:LsdException Locked="false" Priority="31" SemiHidden="false" |
|---|
| 338 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Reference"/> |
|---|
| 339 | <w:LsdException Locked="false" Priority="32" SemiHidden="false" |
|---|
| 340 | UnhideWhenUsed="false" QFormat="true" Name="Intense Reference"/> |
|---|
| 341 | <w:LsdException Locked="false" Priority="33" SemiHidden="false" |
|---|
| 342 | UnhideWhenUsed="false" QFormat="true" Name="Book Title"/> |
|---|
| 343 | <w:LsdException Locked="false" Priority="37" Name="Bibliography"/> |
|---|
| 344 | <w:LsdException Locked="false" Priority="39" QFormat="true" Name="TOC Heading"/> |
|---|
| 345 | </w:LatentStyles> |
|---|
| 346 | </xml><![endif]--> |
|---|
| 347 | <style> |
|---|
| 348 | <!-- |
|---|
| 349 | /* Font Definitions */ |
|---|
| 350 | @font-face |
|---|
| [588] | 351 | {font-family:Calibri; |
|---|
| 352 | panose-1:2 15 5 2 2 2 4 3 2 4; |
|---|
| [586] | 353 | mso-font-charset:0; |
|---|
| [588] | 354 | mso-generic-font-family:swiss; |
|---|
| [586] | 355 | mso-font-pitch:variable; |
|---|
| [864] | 356 | mso-font-signature:-536870145 1073786111 1 0 415 0;} |
|---|
| [586] | 357 | @font-face |
|---|
| [588] | 358 | {font-family:Tahoma; |
|---|
| 359 | panose-1:2 11 6 4 3 5 4 4 2 4; |
|---|
| [585] | 360 | mso-font-charset:0; |
|---|
| 361 | mso-generic-font-family:swiss; |
|---|
| 362 | mso-font-pitch:variable; |
|---|
| [588] | 363 | mso-font-signature:-520081665 -1073717157 41 0 66047 0;} |
|---|
| [585] | 364 | /* Style Definitions */ |
|---|
| 365 | p.MsoNormal, li.MsoNormal, div.MsoNormal |
|---|
| 366 | {mso-style-unhide:no; |
|---|
| 367 | mso-style-qformat:yes; |
|---|
| 368 | mso-style-parent:""; |
|---|
| [588] | 369 | margin:0in; |
|---|
| 370 | margin-bottom:.0001pt; |
|---|
| [585] | 371 | mso-pagination:widow-orphan; |
|---|
| [588] | 372 | font-size:12.0pt; |
|---|
| 373 | font-family:"Times New Roman","serif"; |
|---|
| 374 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 375 | mso-fareast-theme-font:minor-fareast;} |
|---|
| [586] | 376 | h1 |
|---|
| 377 | {mso-style-priority:9; |
|---|
| 378 | mso-style-unhide:no; |
|---|
| 379 | mso-style-qformat:yes; |
|---|
| 380 | mso-style-link:"Heading 1 Char"; |
|---|
| [588] | 381 | mso-margin-top-alt:auto; |
|---|
| [586] | 382 | margin-right:0in; |
|---|
| [588] | 383 | mso-margin-bottom-alt:auto; |
|---|
| [586] | 384 | margin-left:0in; |
|---|
| [588] | 385 | mso-pagination:widow-orphan; |
|---|
| [586] | 386 | mso-outline-level:1; |
|---|
| [588] | 387 | font-size:24.0pt; |
|---|
| 388 | font-family:"Times New Roman","serif"; |
|---|
| [586] | 389 | mso-fareast-font-family:"Times New Roman"; |
|---|
| [588] | 390 | mso-fareast-theme-font:minor-fareast; |
|---|
| 391 | font-weight:bold;} |
|---|
| [586] | 392 | h2 |
|---|
| [588] | 393 | {mso-style-noshow:yes; |
|---|
| 394 | mso-style-priority:9; |
|---|
| [586] | 395 | mso-style-qformat:yes; |
|---|
| 396 | mso-style-link:"Heading 2 Char"; |
|---|
| [588] | 397 | mso-margin-top-alt:auto; |
|---|
| 398 | margin-right:0in; |
|---|
| 399 | mso-margin-bottom-alt:auto; |
|---|
| 400 | margin-left:0in; |
|---|
| 401 | mso-pagination:widow-orphan; |
|---|
| 402 | mso-outline-level:2; |
|---|
| 403 | font-size:18.0pt; |
|---|
| 404 | font-family:"Times New Roman","serif"; |
|---|
| 405 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 406 | mso-fareast-theme-font:minor-fareast; |
|---|
| 407 | font-weight:bold;} |
|---|
| 408 | h3 |
|---|
| 409 | {mso-style-noshow:yes; |
|---|
| 410 | mso-style-priority:9; |
|---|
| 411 | mso-style-qformat:yes; |
|---|
| 412 | mso-style-link:"Heading 3 Char"; |
|---|
| 413 | mso-margin-top-alt:auto; |
|---|
| 414 | margin-right:0in; |
|---|
| 415 | mso-margin-bottom-alt:auto; |
|---|
| 416 | margin-left:0in; |
|---|
| 417 | mso-pagination:widow-orphan; |
|---|
| 418 | mso-outline-level:3; |
|---|
| 419 | font-size:13.5pt; |
|---|
| 420 | font-family:"Times New Roman","serif"; |
|---|
| 421 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 422 | mso-fareast-theme-font:minor-fareast; |
|---|
| 423 | font-weight:bold;} |
|---|
| 424 | h4 |
|---|
| 425 | {mso-style-noshow:yes; |
|---|
| 426 | mso-style-priority:9; |
|---|
| 427 | mso-style-qformat:yes; |
|---|
| 428 | mso-style-link:"Heading 4 Char"; |
|---|
| [586] | 429 | mso-style-next:Normal; |
|---|
| 430 | margin-top:10.0pt; |
|---|
| 431 | margin-right:0in; |
|---|
| 432 | margin-bottom:0in; |
|---|
| 433 | margin-left:0in; |
|---|
| 434 | margin-bottom:.0001pt; |
|---|
| 435 | mso-pagination:widow-orphan lines-together; |
|---|
| 436 | page-break-after:avoid; |
|---|
| [588] | 437 | mso-outline-level:4; |
|---|
| [586] | 438 | font-size:13.0pt; |
|---|
| 439 | font-family:"Cambria","serif"; |
|---|
| 440 | mso-ascii-font-family:Cambria; |
|---|
| 441 | mso-ascii-theme-font:major-latin; |
|---|
| 442 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 443 | mso-fareast-theme-font:major-fareast; |
|---|
| 444 | mso-hansi-font-family:Cambria; |
|---|
| 445 | mso-hansi-theme-font:major-latin; |
|---|
| 446 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 447 | mso-bidi-theme-font:major-bidi; |
|---|
| 448 | color:#4F81BD; |
|---|
| [588] | 449 | mso-themecolor:accent1; |
|---|
| 450 | font-weight:bold; |
|---|
| 451 | font-style:italic;} |
|---|
| 452 | h5 |
|---|
| 453 | {mso-style-noshow:yes; |
|---|
| 454 | mso-style-priority:9; |
|---|
| 455 | mso-style-qformat:yes; |
|---|
| 456 | mso-style-link:"Heading 5 Char"; |
|---|
| 457 | mso-margin-top-alt:auto; |
|---|
| 458 | margin-right:0in; |
|---|
| 459 | mso-margin-bottom-alt:auto; |
|---|
| 460 | margin-left:0in; |
|---|
| 461 | mso-pagination:widow-orphan; |
|---|
| 462 | mso-outline-level:5; |
|---|
| 463 | font-size:12.0pt; |
|---|
| 464 | font-family:"Times New Roman","serif"; |
|---|
| 465 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 466 | mso-fareast-theme-font:minor-fareast; |
|---|
| 467 | color:#4F4FFF; |
|---|
| 468 | font-weight:bold;} |
|---|
| [585] | 469 | p.MsoTitle, li.MsoTitle, div.MsoTitle |
|---|
| [588] | 470 | {mso-style-noshow:yes; |
|---|
| 471 | mso-style-priority:10; |
|---|
| [585] | 472 | mso-style-unhide:no; |
|---|
| 473 | mso-style-qformat:yes; |
|---|
| 474 | mso-style-link:"Title Char"; |
|---|
| 475 | mso-style-next:Normal; |
|---|
| 476 | margin-top:0in; |
|---|
| 477 | margin-right:0in; |
|---|
| 478 | margin-bottom:15.0pt; |
|---|
| 479 | margin-left:0in; |
|---|
| 480 | mso-add-space:auto; |
|---|
| 481 | mso-pagination:widow-orphan; |
|---|
| 482 | border:none; |
|---|
| 483 | mso-border-bottom-alt:solid #4F81BD 1.0pt; |
|---|
| 484 | mso-border-bottom-themecolor:accent1; |
|---|
| 485 | padding:0in; |
|---|
| 486 | mso-padding-alt:0in 0in 4.0pt 0in; |
|---|
| 487 | font-size:26.0pt; |
|---|
| 488 | font-family:"Cambria","serif"; |
|---|
| 489 | mso-ascii-font-family:Cambria; |
|---|
| 490 | mso-ascii-theme-font:major-latin; |
|---|
| 491 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 492 | mso-fareast-theme-font:major-fareast; |
|---|
| 493 | mso-hansi-font-family:Cambria; |
|---|
| 494 | mso-hansi-theme-font:major-latin; |
|---|
| 495 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 496 | mso-bidi-theme-font:major-bidi; |
|---|
| 497 | color:#17365D; |
|---|
| 498 | mso-themecolor:text2; |
|---|
| 499 | mso-themeshade:191; |
|---|
| 500 | letter-spacing:.25pt; |
|---|
| 501 | mso-font-kerning:14.0pt;} |
|---|
| 502 | p.MsoTitleCxSpFirst, li.MsoTitleCxSpFirst, div.MsoTitleCxSpFirst |
|---|
| [588] | 503 | {mso-style-noshow:yes; |
|---|
| 504 | mso-style-priority:10; |
|---|
| [585] | 505 | mso-style-unhide:no; |
|---|
| 506 | mso-style-qformat:yes; |
|---|
| 507 | mso-style-link:"Title Char"; |
|---|
| 508 | mso-style-next:Normal; |
|---|
| 509 | mso-style-type:export-only; |
|---|
| 510 | margin:0in; |
|---|
| 511 | margin-bottom:.0001pt; |
|---|
| 512 | mso-add-space:auto; |
|---|
| 513 | mso-pagination:widow-orphan; |
|---|
| 514 | border:none; |
|---|
| 515 | mso-border-bottom-alt:solid #4F81BD 1.0pt; |
|---|
| 516 | mso-border-bottom-themecolor:accent1; |
|---|
| 517 | padding:0in; |
|---|
| 518 | mso-padding-alt:0in 0in 4.0pt 0in; |
|---|
| 519 | font-size:26.0pt; |
|---|
| 520 | font-family:"Cambria","serif"; |
|---|
| 521 | mso-ascii-font-family:Cambria; |
|---|
| 522 | mso-ascii-theme-font:major-latin; |
|---|
| 523 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 524 | mso-fareast-theme-font:major-fareast; |
|---|
| 525 | mso-hansi-font-family:Cambria; |
|---|
| 526 | mso-hansi-theme-font:major-latin; |
|---|
| 527 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 528 | mso-bidi-theme-font:major-bidi; |
|---|
| 529 | color:#17365D; |
|---|
| 530 | mso-themecolor:text2; |
|---|
| 531 | mso-themeshade:191; |
|---|
| 532 | letter-spacing:.25pt; |
|---|
| 533 | mso-font-kerning:14.0pt;} |
|---|
| 534 | p.MsoTitleCxSpMiddle, li.MsoTitleCxSpMiddle, div.MsoTitleCxSpMiddle |
|---|
| [588] | 535 | {mso-style-noshow:yes; |
|---|
| 536 | mso-style-priority:10; |
|---|
| [585] | 537 | mso-style-unhide:no; |
|---|
| 538 | mso-style-qformat:yes; |
|---|
| 539 | mso-style-link:"Title Char"; |
|---|
| 540 | mso-style-next:Normal; |
|---|
| 541 | mso-style-type:export-only; |
|---|
| 542 | margin:0in; |
|---|
| 543 | margin-bottom:.0001pt; |
|---|
| 544 | mso-add-space:auto; |
|---|
| 545 | mso-pagination:widow-orphan; |
|---|
| 546 | border:none; |
|---|
| 547 | mso-border-bottom-alt:solid #4F81BD 1.0pt; |
|---|
| 548 | mso-border-bottom-themecolor:accent1; |
|---|
| 549 | padding:0in; |
|---|
| 550 | mso-padding-alt:0in 0in 4.0pt 0in; |
|---|
| 551 | font-size:26.0pt; |
|---|
| 552 | font-family:"Cambria","serif"; |
|---|
| 553 | mso-ascii-font-family:Cambria; |
|---|
| 554 | mso-ascii-theme-font:major-latin; |
|---|
| 555 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 556 | mso-fareast-theme-font:major-fareast; |
|---|
| 557 | mso-hansi-font-family:Cambria; |
|---|
| 558 | mso-hansi-theme-font:major-latin; |
|---|
| 559 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 560 | mso-bidi-theme-font:major-bidi; |
|---|
| 561 | color:#17365D; |
|---|
| 562 | mso-themecolor:text2; |
|---|
| 563 | mso-themeshade:191; |
|---|
| 564 | letter-spacing:.25pt; |
|---|
| 565 | mso-font-kerning:14.0pt;} |
|---|
| 566 | p.MsoTitleCxSpLast, li.MsoTitleCxSpLast, div.MsoTitleCxSpLast |
|---|
| [588] | 567 | {mso-style-noshow:yes; |
|---|
| 568 | mso-style-priority:10; |
|---|
| [585] | 569 | mso-style-unhide:no; |
|---|
| 570 | mso-style-qformat:yes; |
|---|
| 571 | mso-style-link:"Title Char"; |
|---|
| 572 | mso-style-next:Normal; |
|---|
| 573 | mso-style-type:export-only; |
|---|
| 574 | margin-top:0in; |
|---|
| 575 | margin-right:0in; |
|---|
| 576 | margin-bottom:15.0pt; |
|---|
| 577 | margin-left:0in; |
|---|
| 578 | mso-add-space:auto; |
|---|
| 579 | mso-pagination:widow-orphan; |
|---|
| 580 | border:none; |
|---|
| 581 | mso-border-bottom-alt:solid #4F81BD 1.0pt; |
|---|
| 582 | mso-border-bottom-themecolor:accent1; |
|---|
| 583 | padding:0in; |
|---|
| 584 | mso-padding-alt:0in 0in 4.0pt 0in; |
|---|
| 585 | font-size:26.0pt; |
|---|
| 586 | font-family:"Cambria","serif"; |
|---|
| 587 | mso-ascii-font-family:Cambria; |
|---|
| 588 | mso-ascii-theme-font:major-latin; |
|---|
| 589 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 590 | mso-fareast-theme-font:major-fareast; |
|---|
| 591 | mso-hansi-font-family:Cambria; |
|---|
| 592 | mso-hansi-theme-font:major-latin; |
|---|
| 593 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 594 | mso-bidi-theme-font:major-bidi; |
|---|
| 595 | color:#17365D; |
|---|
| 596 | mso-themecolor:text2; |
|---|
| 597 | mso-themeshade:191; |
|---|
| 598 | letter-spacing:.25pt; |
|---|
| 599 | mso-font-kerning:14.0pt;} |
|---|
| [588] | 600 | a:link, span.MsoHyperlink |
|---|
| [780] | 601 | {mso-style-noshow:yes; |
|---|
| 602 | mso-style-priority:99; |
|---|
| [588] | 603 | color:blue; |
|---|
| 604 | text-decoration:underline; |
|---|
| 605 | text-underline:single;} |
|---|
| 606 | a:visited, span.MsoHyperlinkFollowed |
|---|
| 607 | {mso-style-noshow:yes; |
|---|
| 608 | mso-style-priority:99; |
|---|
| 609 | color:purple; |
|---|
| 610 | text-decoration:underline; |
|---|
| 611 | text-underline:single;} |
|---|
| 612 | p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap |
|---|
| 613 | {mso-style-noshow:yes; |
|---|
| 614 | mso-style-priority:99; |
|---|
| 615 | mso-style-link:"Document Map Char"; |
|---|
| 616 | margin:0in; |
|---|
| 617 | margin-bottom:.0001pt; |
|---|
| 618 | mso-pagination:widow-orphan; |
|---|
| 619 | font-size:8.0pt; |
|---|
| 620 | font-family:"Tahoma","sans-serif"; |
|---|
| 621 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 622 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 623 | p |
|---|
| 624 | {mso-style-noshow:yes; |
|---|
| 625 | mso-style-priority:99; |
|---|
| 626 | mso-margin-top-alt:auto; |
|---|
| 627 | margin-right:0in; |
|---|
| 628 | mso-margin-bottom-alt:auto; |
|---|
| 629 | margin-left:0in; |
|---|
| 630 | mso-pagination:widow-orphan; |
|---|
| 631 | font-size:12.0pt; |
|---|
| 632 | font-family:"Times New Roman","serif"; |
|---|
| 633 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 634 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 635 | pre |
|---|
| 636 | {mso-style-noshow:yes; |
|---|
| 637 | mso-style-priority:99; |
|---|
| 638 | mso-style-link:"HTML Preformatted Char"; |
|---|
| 639 | margin:0in; |
|---|
| 640 | margin-bottom:.0001pt; |
|---|
| 641 | mso-pagination:widow-orphan; |
|---|
| 642 | tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt; |
|---|
| 643 | font-size:10.0pt; |
|---|
| 644 | font-family:"Courier New"; |
|---|
| 645 | mso-fareast-font-family:"Times New Roman";} |
|---|
| 646 | p.MsoAcetate, li.MsoAcetate, div.MsoAcetate |
|---|
| 647 | {mso-style-noshow:yes; |
|---|
| 648 | mso-style-priority:99; |
|---|
| 649 | mso-style-link:"Balloon Text Char"; |
|---|
| 650 | margin:0in; |
|---|
| 651 | margin-bottom:.0001pt; |
|---|
| 652 | mso-pagination:widow-orphan; |
|---|
| 653 | font-size:8.0pt; |
|---|
| 654 | font-family:"Tahoma","sans-serif"; |
|---|
| 655 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 656 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 657 | span.MsoPlaceholderText |
|---|
| 658 | {mso-style-noshow:yes; |
|---|
| 659 | mso-style-priority:99; |
|---|
| [585] | 660 | mso-style-unhide:no; |
|---|
| [588] | 661 | color:gray;} |
|---|
| 662 | p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing |
|---|
| 663 | {mso-style-noshow:yes; |
|---|
| 664 | mso-style-priority:1; |
|---|
| 665 | mso-style-unhide:no; |
|---|
| 666 | mso-style-qformat:yes; |
|---|
| 667 | mso-style-parent:""; |
|---|
| 668 | margin:0in; |
|---|
| 669 | margin-bottom:.0001pt; |
|---|
| 670 | mso-pagination:widow-orphan; |
|---|
| 671 | font-size:12.0pt; |
|---|
| 672 | font-family:"Times New Roman","serif"; |
|---|
| [585] | 673 | mso-fareast-font-family:"Times New Roman"; |
|---|
| [588] | 674 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 675 | p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph |
|---|
| 676 | {mso-style-noshow:yes; |
|---|
| 677 | mso-style-priority:34; |
|---|
| 678 | mso-style-unhide:no; |
|---|
| 679 | mso-style-qformat:yes; |
|---|
| 680 | margin-top:0in; |
|---|
| 681 | margin-right:0in; |
|---|
| 682 | margin-bottom:0in; |
|---|
| 683 | margin-left:.5in; |
|---|
| 684 | margin-bottom:.0001pt; |
|---|
| 685 | mso-add-space:auto; |
|---|
| 686 | mso-pagination:widow-orphan; |
|---|
| 687 | font-size:12.0pt; |
|---|
| 688 | font-family:"Times New Roman","serif"; |
|---|
| 689 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 690 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 691 | p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst |
|---|
| 692 | {mso-style-noshow:yes; |
|---|
| 693 | mso-style-priority:34; |
|---|
| 694 | mso-style-unhide:no; |
|---|
| 695 | mso-style-qformat:yes; |
|---|
| 696 | mso-style-type:export-only; |
|---|
| 697 | margin-top:0in; |
|---|
| 698 | margin-right:0in; |
|---|
| 699 | margin-bottom:0in; |
|---|
| 700 | margin-left:.5in; |
|---|
| 701 | margin-bottom:.0001pt; |
|---|
| 702 | mso-add-space:auto; |
|---|
| 703 | mso-pagination:widow-orphan; |
|---|
| 704 | font-size:12.0pt; |
|---|
| 705 | font-family:"Times New Roman","serif"; |
|---|
| 706 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 707 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 708 | p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle |
|---|
| 709 | {mso-style-noshow:yes; |
|---|
| 710 | mso-style-priority:34; |
|---|
| 711 | mso-style-unhide:no; |
|---|
| 712 | mso-style-qformat:yes; |
|---|
| 713 | mso-style-type:export-only; |
|---|
| 714 | margin-top:0in; |
|---|
| 715 | margin-right:0in; |
|---|
| 716 | margin-bottom:0in; |
|---|
| 717 | margin-left:.5in; |
|---|
| 718 | margin-bottom:.0001pt; |
|---|
| 719 | mso-add-space:auto; |
|---|
| 720 | mso-pagination:widow-orphan; |
|---|
| 721 | font-size:12.0pt; |
|---|
| 722 | font-family:"Times New Roman","serif"; |
|---|
| 723 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 724 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 725 | p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast |
|---|
| 726 | {mso-style-noshow:yes; |
|---|
| 727 | mso-style-priority:34; |
|---|
| 728 | mso-style-unhide:no; |
|---|
| 729 | mso-style-qformat:yes; |
|---|
| 730 | mso-style-type:export-only; |
|---|
| 731 | margin-top:0in; |
|---|
| 732 | margin-right:0in; |
|---|
| 733 | margin-bottom:0in; |
|---|
| 734 | margin-left:.5in; |
|---|
| 735 | margin-bottom:.0001pt; |
|---|
| 736 | mso-add-space:auto; |
|---|
| 737 | mso-pagination:widow-orphan; |
|---|
| 738 | font-size:12.0pt; |
|---|
| 739 | font-family:"Times New Roman","serif"; |
|---|
| 740 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 741 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 742 | span.MsoIntenseReference |
|---|
| 743 | {mso-style-priority:32; |
|---|
| 744 | mso-style-unhide:no; |
|---|
| 745 | mso-style-qformat:yes; |
|---|
| 746 | font-variant:small-caps; |
|---|
| 747 | color:#C0504D; |
|---|
| 748 | mso-themecolor:accent2; |
|---|
| [585] | 749 | letter-spacing:.25pt; |
|---|
| [588] | 750 | font-weight:bold; |
|---|
| 751 | text-decoration:underline; |
|---|
| 752 | text-underline:single;} |
|---|
| [586] | 753 | span.Heading1Char |
|---|
| 754 | {mso-style-name:"Heading 1 Char"; |
|---|
| 755 | mso-style-priority:9; |
|---|
| 756 | mso-style-unhide:no; |
|---|
| 757 | mso-style-locked:yes; |
|---|
| 758 | mso-style-link:"Heading 1"; |
|---|
| [588] | 759 | mso-ansi-font-size:24.0pt; |
|---|
| 760 | mso-bidi-font-size:24.0pt; |
|---|
| 761 | font-family:"Times New Roman","serif"; |
|---|
| 762 | mso-ascii-font-family:"Times New Roman"; |
|---|
| [586] | 763 | mso-fareast-font-family:"Times New Roman"; |
|---|
| [588] | 764 | mso-fareast-theme-font:minor-fareast; |
|---|
| 765 | mso-hansi-font-family:"Times New Roman"; |
|---|
| [586] | 766 | mso-bidi-font-family:"Times New Roman"; |
|---|
| [588] | 767 | mso-font-kerning:18.0pt; |
|---|
| [586] | 768 | font-weight:bold;} |
|---|
| 769 | span.Heading2Char |
|---|
| 770 | {mso-style-name:"Heading 2 Char"; |
|---|
| [588] | 771 | mso-style-noshow:yes; |
|---|
| [586] | 772 | mso-style-priority:9; |
|---|
| 773 | mso-style-unhide:no; |
|---|
| 774 | mso-style-locked:yes; |
|---|
| 775 | mso-style-link:"Heading 2"; |
|---|
| [588] | 776 | mso-ansi-font-size:18.0pt; |
|---|
| 777 | mso-bidi-font-size:18.0pt; |
|---|
| 778 | font-family:"Times New Roman","serif"; |
|---|
| 779 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 780 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 781 | mso-fareast-theme-font:minor-fareast; |
|---|
| 782 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 783 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 784 | font-weight:bold;} |
|---|
| 785 | span.Heading3Char |
|---|
| 786 | {mso-style-name:"Heading 3 Char"; |
|---|
| 787 | mso-style-noshow:yes; |
|---|
| 788 | mso-style-priority:9; |
|---|
| 789 | mso-style-unhide:no; |
|---|
| 790 | mso-style-locked:yes; |
|---|
| 791 | mso-style-link:"Heading 3"; |
|---|
| 792 | mso-ansi-font-size:13.5pt; |
|---|
| 793 | mso-bidi-font-size:13.5pt; |
|---|
| 794 | font-family:"Times New Roman","serif"; |
|---|
| 795 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 796 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 797 | mso-fareast-theme-font:minor-fareast; |
|---|
| 798 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 799 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 800 | font-weight:bold;} |
|---|
| 801 | span.Heading4Char |
|---|
| 802 | {mso-style-name:"Heading 4 Char"; |
|---|
| 803 | mso-style-noshow:yes; |
|---|
| 804 | mso-style-priority:9; |
|---|
| 805 | mso-style-unhide:no; |
|---|
| 806 | mso-style-locked:yes; |
|---|
| 807 | mso-style-link:"Heading 4"; |
|---|
| [586] | 808 | mso-ansi-font-size:13.0pt; |
|---|
| 809 | mso-bidi-font-size:13.0pt; |
|---|
| 810 | font-family:"Cambria","serif"; |
|---|
| 811 | mso-ascii-font-family:Cambria; |
|---|
| 812 | mso-ascii-theme-font:major-latin; |
|---|
| 813 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 814 | mso-fareast-theme-font:major-fareast; |
|---|
| 815 | mso-hansi-font-family:Cambria; |
|---|
| 816 | mso-hansi-theme-font:major-latin; |
|---|
| 817 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 818 | mso-bidi-theme-font:major-bidi; |
|---|
| 819 | color:#4F81BD; |
|---|
| 820 | mso-themecolor:accent1; |
|---|
| [588] | 821 | font-weight:bold; |
|---|
| 822 | font-style:italic;} |
|---|
| 823 | span.Heading5Char |
|---|
| 824 | {mso-style-name:"Heading 5 Char"; |
|---|
| 825 | mso-style-noshow:yes; |
|---|
| 826 | mso-style-priority:9; |
|---|
| 827 | mso-style-unhide:no; |
|---|
| 828 | mso-style-locked:yes; |
|---|
| 829 | mso-style-link:"Heading 5"; |
|---|
| 830 | mso-ansi-font-size:12.0pt; |
|---|
| 831 | mso-bidi-font-size:12.0pt; |
|---|
| 832 | font-family:"Times New Roman","serif"; |
|---|
| 833 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 834 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 835 | mso-fareast-theme-font:minor-fareast; |
|---|
| 836 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 837 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 838 | color:#4F4FFF; |
|---|
| [586] | 839 | font-weight:bold;} |
|---|
| [588] | 840 | span.HTMLPreformattedChar |
|---|
| 841 | {mso-style-name:"HTML Preformatted Char"; |
|---|
| 842 | mso-style-noshow:yes; |
|---|
| 843 | mso-style-priority:99; |
|---|
| 844 | mso-style-unhide:no; |
|---|
| 845 | mso-style-locked:yes; |
|---|
| 846 | mso-style-link:"HTML Preformatted"; |
|---|
| 847 | font-family:"Courier New"; |
|---|
| 848 | mso-ascii-font-family:"Courier New"; |
|---|
| 849 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 850 | mso-hansi-font-family:"Courier New"; |
|---|
| 851 | mso-bidi-font-family:"Courier New";} |
|---|
| 852 | span.TitleChar |
|---|
| 853 | {mso-style-name:"Title Char"; |
|---|
| 854 | mso-style-priority:10; |
|---|
| 855 | mso-style-unhide:no; |
|---|
| 856 | mso-style-locked:yes; |
|---|
| 857 | mso-style-link:Title; |
|---|
| 858 | mso-ansi-font-size:26.0pt; |
|---|
| 859 | mso-bidi-font-size:26.0pt; |
|---|
| 860 | font-family:"Cambria","serif"; |
|---|
| 861 | mso-ascii-font-family:Cambria; |
|---|
| 862 | mso-ascii-theme-font:major-latin; |
|---|
| 863 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 864 | mso-fareast-theme-font:major-fareast; |
|---|
| 865 | mso-hansi-font-family:Cambria; |
|---|
| 866 | mso-hansi-theme-font:major-latin; |
|---|
| 867 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 868 | mso-bidi-theme-font:major-bidi; |
|---|
| 869 | color:#17365D; |
|---|
| 870 | mso-themecolor:text2; |
|---|
| 871 | mso-themeshade:191; |
|---|
| 872 | letter-spacing:.25pt; |
|---|
| 873 | mso-font-kerning:14.0pt;} |
|---|
| 874 | span.DocumentMapChar |
|---|
| 875 | {mso-style-name:"Document Map Char"; |
|---|
| 876 | mso-style-noshow:yes; |
|---|
| 877 | mso-style-priority:99; |
|---|
| 878 | mso-style-unhide:no; |
|---|
| 879 | mso-style-locked:yes; |
|---|
| 880 | mso-style-link:"Document Map"; |
|---|
| 881 | mso-ansi-font-size:8.0pt; |
|---|
| 882 | mso-bidi-font-size:8.0pt; |
|---|
| 883 | font-family:"Tahoma","sans-serif"; |
|---|
| 884 | mso-ascii-font-family:Tahoma; |
|---|
| 885 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 886 | mso-fareast-theme-font:minor-fareast; |
|---|
| 887 | mso-hansi-font-family:Tahoma; |
|---|
| 888 | mso-bidi-font-family:Tahoma;} |
|---|
| 889 | span.BalloonTextChar |
|---|
| 890 | {mso-style-name:"Balloon Text Char"; |
|---|
| 891 | mso-style-noshow:yes; |
|---|
| 892 | mso-style-priority:99; |
|---|
| 893 | mso-style-unhide:no; |
|---|
| 894 | mso-style-locked:yes; |
|---|
| 895 | mso-style-link:"Balloon Text"; |
|---|
| 896 | mso-ansi-font-size:8.0pt; |
|---|
| 897 | mso-bidi-font-size:8.0pt; |
|---|
| 898 | font-family:"Tahoma","sans-serif"; |
|---|
| 899 | mso-ascii-font-family:Tahoma; |
|---|
| 900 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 901 | mso-fareast-theme-font:minor-fareast; |
|---|
| 902 | mso-hansi-font-family:Tahoma; |
|---|
| 903 | mso-bidi-font-family:Tahoma;} |
|---|
| [585] | 904 | span.SpellE |
|---|
| 905 | {mso-style-name:""; |
|---|
| 906 | mso-spl-e:yes;} |
|---|
| [588] | 907 | span.GramE |
|---|
| 908 | {mso-style-name:""; |
|---|
| 909 | mso-gram-e:yes;} |
|---|
| [585] | 910 | .MsoChpDefault |
|---|
| 911 | {mso-style-type:export-only; |
|---|
| 912 | mso-default-props:yes; |
|---|
| [586] | 913 | font-size:10.0pt; |
|---|
| 914 | mso-ansi-font-size:10.0pt; |
|---|
| 915 | mso-bidi-font-size:10.0pt; |
|---|
| [588] | 916 | font-family:"Calibri","sans-serif"; |
|---|
| [585] | 917 | mso-ascii-font-family:Calibri; |
|---|
| 918 | mso-ascii-theme-font:minor-latin; |
|---|
| 919 | mso-fareast-font-family:Calibri; |
|---|
| 920 | mso-fareast-theme-font:minor-latin; |
|---|
| 921 | mso-hansi-font-family:Calibri; |
|---|
| 922 | mso-hansi-theme-font:minor-latin; |
|---|
| 923 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 924 | mso-bidi-theme-font:minor-bidi;} |
|---|
| 925 | @page WordSection1 |
|---|
| 926 | {size:8.5in 11.0in; |
|---|
| 927 | margin:1.0in 1.0in 1.0in 1.0in; |
|---|
| 928 | mso-header-margin:.5in; |
|---|
| 929 | mso-footer-margin:.5in; |
|---|
| 930 | mso-paper-source:0;} |
|---|
| 931 | div.WordSection1 |
|---|
| 932 | {page:WordSection1;} |
|---|
| [588] | 933 | /* List Definitions */ |
|---|
| 934 | @list l0 |
|---|
| 935 | {mso-list-id:608973138; |
|---|
| 936 | mso-list-type:hybrid; |
|---|
| 937 | mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} |
|---|
| 938 | @list l0:level1 |
|---|
| 939 | {mso-level-tab-stop:none; |
|---|
| 940 | mso-level-number-position:left; |
|---|
| 941 | text-indent:-.25in;} |
|---|
| 942 | @list l0:level2 |
|---|
| 943 | {mso-level-number-format:alpha-lower; |
|---|
| 944 | mso-level-tab-stop:none; |
|---|
| 945 | mso-level-number-position:left; |
|---|
| 946 | text-indent:-.25in;} |
|---|
| 947 | @list l0:level3 |
|---|
| 948 | {mso-level-number-format:roman-lower; |
|---|
| 949 | mso-level-tab-stop:none; |
|---|
| 950 | mso-level-number-position:right; |
|---|
| 951 | text-indent:-9.0pt;} |
|---|
| 952 | @list l0:level4 |
|---|
| 953 | {mso-level-tab-stop:none; |
|---|
| 954 | mso-level-number-position:left; |
|---|
| 955 | text-indent:-.25in;} |
|---|
| 956 | @list l0:level5 |
|---|
| 957 | {mso-level-number-format:alpha-lower; |
|---|
| 958 | mso-level-tab-stop:none; |
|---|
| 959 | mso-level-number-position:left; |
|---|
| 960 | text-indent:-.25in;} |
|---|
| 961 | @list l0:level6 |
|---|
| 962 | {mso-level-number-format:roman-lower; |
|---|
| 963 | mso-level-tab-stop:none; |
|---|
| 964 | mso-level-number-position:right; |
|---|
| 965 | text-indent:-9.0pt;} |
|---|
| 966 | @list l0:level7 |
|---|
| 967 | {mso-level-tab-stop:none; |
|---|
| 968 | mso-level-number-position:left; |
|---|
| 969 | text-indent:-.25in;} |
|---|
| 970 | @list l0:level8 |
|---|
| 971 | {mso-level-number-format:alpha-lower; |
|---|
| 972 | mso-level-tab-stop:none; |
|---|
| 973 | mso-level-number-position:left; |
|---|
| 974 | text-indent:-.25in;} |
|---|
| 975 | @list l0:level9 |
|---|
| 976 | {mso-level-number-format:roman-lower; |
|---|
| 977 | mso-level-tab-stop:none; |
|---|
| 978 | mso-level-number-position:right; |
|---|
| 979 | text-indent:-9.0pt;} |
|---|
| 980 | @list l1 |
|---|
| 981 | {mso-list-id:894583186; |
|---|
| 982 | mso-list-type:hybrid; |
|---|
| 983 | mso-list-template-ids:1821937756 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} |
|---|
| 984 | @list l1:level1 |
|---|
| 985 | {mso-level-tab-stop:none; |
|---|
| 986 | mso-level-number-position:left; |
|---|
| 987 | margin-left:39.0pt; |
|---|
| 988 | text-indent:-.25in;} |
|---|
| 989 | @list l1:level2 |
|---|
| 990 | {mso-level-number-format:alpha-lower; |
|---|
| 991 | mso-level-tab-stop:none; |
|---|
| 992 | mso-level-number-position:left; |
|---|
| 993 | margin-left:75.0pt; |
|---|
| 994 | text-indent:-.25in;} |
|---|
| 995 | @list l1:level3 |
|---|
| 996 | {mso-level-number-format:roman-lower; |
|---|
| 997 | mso-level-tab-stop:none; |
|---|
| 998 | mso-level-number-position:right; |
|---|
| 999 | margin-left:111.0pt; |
|---|
| 1000 | text-indent:-9.0pt;} |
|---|
| 1001 | @list l1:level4 |
|---|
| 1002 | {mso-level-tab-stop:none; |
|---|
| 1003 | mso-level-number-position:left; |
|---|
| 1004 | margin-left:147.0pt; |
|---|
| 1005 | text-indent:-.25in;} |
|---|
| 1006 | @list l1:level5 |
|---|
| 1007 | {mso-level-number-format:alpha-lower; |
|---|
| 1008 | mso-level-tab-stop:none; |
|---|
| 1009 | mso-level-number-position:left; |
|---|
| 1010 | margin-left:183.0pt; |
|---|
| 1011 | text-indent:-.25in;} |
|---|
| 1012 | @list l1:level6 |
|---|
| 1013 | {mso-level-number-format:roman-lower; |
|---|
| 1014 | mso-level-tab-stop:none; |
|---|
| 1015 | mso-level-number-position:right; |
|---|
| 1016 | margin-left:219.0pt; |
|---|
| 1017 | text-indent:-9.0pt;} |
|---|
| 1018 | @list l1:level7 |
|---|
| 1019 | {mso-level-tab-stop:none; |
|---|
| 1020 | mso-level-number-position:left; |
|---|
| 1021 | margin-left:255.0pt; |
|---|
| 1022 | text-indent:-.25in;} |
|---|
| 1023 | @list l1:level8 |
|---|
| 1024 | {mso-level-number-format:alpha-lower; |
|---|
| 1025 | mso-level-tab-stop:none; |
|---|
| 1026 | mso-level-number-position:left; |
|---|
| 1027 | margin-left:291.0pt; |
|---|
| 1028 | text-indent:-.25in;} |
|---|
| 1029 | @list l1:level9 |
|---|
| 1030 | {mso-level-number-format:roman-lower; |
|---|
| 1031 | mso-level-tab-stop:none; |
|---|
| 1032 | mso-level-number-position:right; |
|---|
| 1033 | margin-left:327.0pt; |
|---|
| 1034 | text-indent:-9.0pt;} |
|---|
| 1035 | @list l2 |
|---|
| 1036 | {mso-list-id:983856491; |
|---|
| 1037 | mso-list-type:hybrid; |
|---|
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| 1112 | mso-hansi-font-family:Calibri; |
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| [864] | 1113 | mso-hansi-theme-font:minor-latin;} |
|---|
| [585] | 1114 | </style> |
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| 1115 | <![endif]--><!--[if gte mso 9]><xml> |
|---|
| [864] | 1116 | <o:shapedefaults v:ext="edit" spidmax="1026"/> |
|---|
| [585] | 1117 | </xml><![endif]--><!--[if gte mso 9]><xml> |
|---|
| 1118 | <o:shapelayout v:ext="edit"> |
|---|
| 1119 | <o:idmap v:ext="edit" data="1"/> |
|---|
| 1120 | </o:shapelayout></xml><![endif]--> |
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| 1121 | </head> |
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| 1122 | |
|---|
| [588] | 1123 | <body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'> |
|---|
| [585] | 1124 | |
|---|
| 1125 | <div class=WordSection1> |
|---|
| 1126 | |
|---|
| [588] | 1127 | <h1>Fit Peaks/<span class=SpellE>Autoindexing</span> in GSAS-II </h1> |
|---|
| [585] | 1128 | |
|---|
| [588] | 1129 | <p class=MsoNormal>In this exercise you will use GSAS-II to search for a unit |
|---|
| 1130 | cell that matches a set of diffraction peaks -- a process known as |
|---|
| 1131 | auto-indexing. First peaks must be located and optimized and then indexing can |
|---|
| 1132 | be done.</p> |
|---|
| [585] | 1133 | |
|---|
| [588] | 1134 | <p class=MsoNormal>If you have not done so already, <a |
|---|
| 1135 | href="Starting%20GSAS.htm">start GSAS-II</a>.</p> |
|---|
| [585] | 1136 | |
|---|
| [588] | 1137 | <h2>Step 1: read in the data file</h2> |
|---|
| [585] | 1138 | |
|---|
| [588] | 1139 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span |
|---|
| 1140 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 1141 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use |
|---|
| 1142 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 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 file</span></b> |
|---|
| [1009] | 1145 | menu item to read the data file into the current GSAS-II project. This read |
|---|
| 1146 | option is set to read any of the powder data formats defined for GSAS (angles |
|---|
| 1147 | in <span class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items |
|---|
| 1148 | will read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| [895] | 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"; |
|---|
| 1153 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1154 | Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles |
|---|
| 1155 | in degrees) used by <span class=SpellE>Topas</span>, etc.<span |
|---|
| [617] | 1156 | style='mso-spacerun:yes'> </span>Change the file directory to <b |
|---|
| [588] | 1157 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 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'>Exercises/LaB6</span></b><span |
|---|
| 1160 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1161 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| [617] | 1162 | minor-latin'> to find the file; you may need to change the file type to <b |
|---|
| 1163 | style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired |
|---|
| 1164 | file.</span></p> |
|---|
| [585] | 1165 | |
|---|
| [588] | 1166 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span |
|---|
| 1167 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 1168 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 1169 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1170 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1171 | Calibri;mso-bidi-theme-font:minor-latin'>11bmb_3844.fxye</span></b><span |
|---|
| 1172 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1173 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| [588] | 1174 | minor-latin'> data</span> file in the first dialog and press <b |
|---|
| 1175 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1176 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1177 | Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a |
|---|
| 1178 | Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1179 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1180 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1181 | minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1182 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1183 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| [588] | 1184 | minor-latin'> this the file you want?</span></b> Press <span class=GramE><b |
|---|
| 1185 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1186 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1187 | Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to |
|---|
| 1188 | proceed.</p> |
|---|
| [585] | 1189 | |
|---|
| [588] | 1190 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span |
|---|
| 1191 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| [676] | 1192 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>The |
|---|
| 1193 | file <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1194 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1195 | Calibri;mso-bidi-theme-font:minor-latin'>11bmb_3844.prm</span></b> instrument |
|---|
| 1196 | parameter file is automatically selected; it was produced by 11BM-B instrument |
|---|
| 1197 | processing software when the corresponding <span class=SpellE><b |
|---|
| 1198 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1199 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1200 | Calibri;mso-bidi-theme-font:minor-latin'>fxye</span></b></span> file was |
|---|
| 1201 | created from the 12 detector raw data. If absent or the name doesnt match the |
|---|
| 1202 | data file name, a file dialog will appear for you to select the correct |
|---|
| 1203 | instrument parameter file.</p> |
|---|
| [585] | 1204 | |
|---|
| [588] | 1205 | <p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1206 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| [864] | 1207 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1208 | minor-latin'>GSAS-II data tree</span></b> window will have several entries </p> |
|---|
| [585] | 1209 | |
|---|
| [588] | 1210 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype |
|---|
| 1211 | id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t" |
|---|
| 1212 | path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f"> |
|---|
| 1213 | <v:stroke joinstyle="miter"/> |
|---|
| 1214 | <v:formulas> |
|---|
| 1215 | <v:f eqn="if lineDrawn pixelLineWidth 0"/> |
|---|
| 1216 | <v:f eqn="sum @0 1 0"/> |
|---|
| 1217 | <v:f eqn="sum 0 0 @1"/> |
|---|
| 1218 | <v:f eqn="prod @2 1 2"/> |
|---|
| 1219 | <v:f eqn="prod @3 21600 pixelWidth"/> |
|---|
| 1220 | <v:f eqn="prod @3 21600 pixelHeight"/> |
|---|
| 1221 | <v:f eqn="sum @0 0 1"/> |
|---|
| 1222 | <v:f eqn="prod @6 1 2"/> |
|---|
| 1223 | <v:f eqn="prod @7 21600 pixelWidth"/> |
|---|
| 1224 | <v:f eqn="sum @8 21600 0"/> |
|---|
| 1225 | <v:f eqn="prod @7 21600 pixelHeight"/> |
|---|
| 1226 | <v:f eqn="sum @10 21600 0"/> |
|---|
| 1227 | </v:formulas> |
|---|
| 1228 | <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> |
|---|
| 1229 | <o:lock v:ext="edit" aspectratio="t"/> |
|---|
| [895] | 1230 | </v:shapetype><v:shape id="Picture_x0020_29" o:spid="_x0000_i1052" type="#_x0000_t75" |
|---|
| 1231 | style='width:300pt;height:187.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| [588] | 1232 | <v:imagedata src="Fit%20Peaks_files/image001.png" o:title=""/> |
|---|
| [895] | 1233 | </v:shape><![endif]--><![if !vml]><img border=0 width=400 height=250 |
|---|
| 1234 | src="Fit%20Peaks_files/image001.png" v:shapes="Picture_x0020_29"><![endif]></span></p> |
|---|
| [585] | 1235 | |
|---|
| [588] | 1236 | <p class=MsoNormal><span class=GramE>and</span> the plot window will show the |
|---|
| 1237 | powder pattern</p> |
|---|
| [585] | 1238 | |
|---|
| [588] | 1239 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [864] | 1240 | id="Picture_x0020_2" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:525pt; |
|---|
| [588] | 1241 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1242 | <v:imagedata src="Fit%20Peaks_files/image002.png" o:title=""/> |
|---|
| 1243 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1244 | src="Fit%20Peaks_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p> |
|---|
| [585] | 1245 | |
|---|
| [588] | 1246 | <h2>Step 2: Select Limits </h2> |
|---|
| 1247 | |
|---|
| 1248 | <p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has much |
|---|
| 1249 | more data than we need, so it is helpful to cut down the range. Click on the <b |
|---|
| 1250 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1251 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1252 | Calibri;mso-bidi-theme-font:minor-latin'>Limits</span></b> item in the <b |
|---|
| 1253 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1254 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1255 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. The |
|---|
| 1256 | small window is repainted. Use the <b style='mso-bidi-font-weight:normal'><span |
|---|
| [588] | 1257 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| [864] | 1258 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1259 | minor-latin'>changed</span></b> row of entry boxes to set <span class=SpellE><b |
|---|
| 1260 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1261 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1262 | Calibri;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span> and <span |
|---|
| 1263 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1264 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1265 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span> |
|---|
| 1266 | to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1267 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1268 | Calibri;mso-bidi-theme-font:minor-latin'>4</span></b> and <b style='mso-bidi-font-weight: |
|---|
| [588] | 1269 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| [864] | 1270 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1271 | mso-bidi-theme-font:minor-latin'>27.5</span></b>. Notice on the plot that the |
|---|
| 1272 | limit lines have moved to these positions; the green lower limit is just below |
|---|
| 1273 | the 1<sup>st</sup> peak and the red upper limit is in a wide gap between peaks. |
|---|
| 1274 | You may also drag the limit lines to the desired location or place them by a |
|---|
| 1275 | left mouse click on a data point for the lower limit or a right click on a data |
|---|
| 1276 | point for the upper limit.</p> |
|---|
| [588] | 1277 | |
|---|
| 1278 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [864] | 1279 | id="Picture_x0020_3" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:225pt; |
|---|
| [624] | 1280 | height:120pt;visibility:visible;mso-wrap-style:square'> |
|---|
| [588] | 1281 | <v:imagedata src="Fit%20Peaks_files/image003.png" o:title=""/> |
|---|
| 1282 | </v:shape><![endif]--><![if !vml]><img border=0 width=300 height=160 |
|---|
| [624] | 1283 | src="Fit%20Peaks_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p> |
|---|
| [585] | 1284 | |
|---|
| [588] | 1285 | <h2>Step 3: Determine Peak Positions</h2> |
|---|
| [585] | 1286 | |
|---|
| [602] | 1287 | <p class=MsoListParagraphCxSpFirst style='margin-left:39.0pt;mso-add-space: |
|---|
| 1288 | auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span |
|---|
| [588] | 1289 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 1290 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Click |
|---|
| 1291 | on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1292 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1293 | Calibri;mso-bidi-theme-font:minor-latin'>Peak List</span></b> item in the <b |
|---|
| 1294 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1295 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1296 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. This |
|---|
| 1297 | creates an empty window of peak positions (the <b style='mso-bidi-font-weight: |
|---|
| [588] | 1298 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| [864] | 1299 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| [1009] | 1300 | mso-bidi-theme-font:minor-latin'>Limits</span></b> window is erased). At this point |
|---|
| 1301 | it is wise to zoom in on the data that will be used for indexing. </p> |
|---|
| [585] | 1302 | |
|---|
| [602] | 1303 | <p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space: |
|---|
| 1304 | auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span |
|---|
| [588] | 1305 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 1306 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Click |
|---|
| 1307 | on the Zoom button, <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [864] | 1308 | id="Picture_x0020_4" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:21.75pt; |
|---|
| [617] | 1309 | height:18.75pt;visibility:visible;mso-wrap-style:square'> |
|---|
| [588] | 1310 | <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f" |
|---|
| 1311 | cropbottom="-1f" cropleft="35827f" cropright="19224f"/> |
|---|
| 1312 | </v:shape><![endif]--><![if !vml]><img border=0 width=29 height=25 |
|---|
| [617] | 1313 | src="Fit%20Peaks_files/image005.jpg" v:shapes="Picture_x0020_4"><![endif]></span>, |
|---|
| [588] | 1314 | then press the left mouse in one corner of the region to be used; holding the |
|---|
| 1315 | mouse button down, drag over the region to the opposite corner; a box will be |
|---|
| 1316 | drawn over the region to be zoomed. </p> |
|---|
| [585] | 1317 | |
|---|
| [602] | 1318 | <p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space: |
|---|
| 1319 | auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span |
|---|
| [588] | 1320 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 1321 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b |
|---|
| 1322 | style='mso-bidi-font-weight:normal'>Important</b>: Click on the Zoom <span |
|---|
| [602] | 1323 | style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" |
|---|
| [864] | 1324 | o:spid="_x0000_i1048" type="#_x0000_t75" style='width:23.25pt;height:20.25pt; |
|---|
| [588] | 1325 | visibility:visible;mso-wrap-style:square'> |
|---|
| 1326 | <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f" |
|---|
| 1327 | cropbottom="-1f" cropleft="35827f" cropright="19224f"/> |
|---|
| 1328 | </v:shape><![endif]--><![if !vml]><img border=0 width=31 height=27 |
|---|
| [602] | 1329 | src="Fit%20Peaks_files/image006.jpg" v:shapes="Picture_x0020_5"><![endif]></span><span |
|---|
| [588] | 1330 | style='mso-spacerun:yes'> </span>button again to turn off the zoom mode. </p> |
|---|
| [585] | 1331 | |
|---|
| [602] | 1332 | <p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space: |
|---|
| [588] | 1333 | auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span |
|---|
| 1334 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
|---|
| [864] | 1335 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Under |
|---|
| 1336 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1337 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak Fitting</span></b> |
|---|
| 1338 | in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1339 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Peak List</span></b> |
|---|
| 1340 | window select <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1341 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1342 | minor-latin'>Auto search</span></b>. The plot window will immediately show that |
|---|
| 1343 | all peaks were picked with a blue vertical line on each one</p> |
|---|
| [585] | 1344 | |
|---|
| [588] | 1345 | <p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space: |
|---|
| [864] | 1346 | auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27" |
|---|
| 1347 | o:spid="_x0000_i1047" type="#_x0000_t75" style='width:525pt;height:450pt; |
|---|
| [602] | 1348 | visibility:visible;mso-wrap-style:square'> |
|---|
| [588] | 1349 | <v:imagedata src="Fit%20Peaks_files/image007.png" o:title=""/> |
|---|
| 1350 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| [864] | 1351 | src="Fit%20Peaks_files/image007.png" v:shapes="Picture_x0020_27"><![endif]></span></p> |
|---|
| [588] | 1352 | |
|---|
| 1353 | <p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space: |
|---|
| [864] | 1354 | auto'><span class=GramE>and</span> peaks are shown in the <b style='mso-bidi-font-weight: |
|---|
| [588] | 1355 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| [864] | 1356 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1357 | mso-bidi-theme-font:minor-latin'>Peak List</span></b> window in order of |
|---|
| 1358 | increasing 2<span style='font-family:Symbol'>Q</span>.</p> |
|---|
| [588] | 1359 | |
|---|
| 1360 | <p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space: |
|---|
| [895] | 1361 | auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_30" |
|---|
| [864] | 1362 | o:spid="_x0000_i1046" type="#_x0000_t75" style='width:401.25pt;height:262.5pt; |
|---|
| [588] | 1363 | visibility:visible;mso-wrap-style:square'> |
|---|
| 1364 | <v:imagedata src="Fit%20Peaks_files/image008.png" o:title=""/> |
|---|
| 1365 | </v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350 |
|---|
| [895] | 1366 | src="Fit%20Peaks_files/image008.png" v:shapes="Picture_x0020_30"><![endif]></span></p> |
|---|
| [588] | 1367 | |
|---|
| [864] | 1368 | <p class=MsoListParagraphCxSpLast style='margin-left:39.0pt;mso-add-space:auto'>There |
|---|
| [1009] | 1369 | will be 20+ peaks in this example. You should examine both the list and the |
|---|
| 1370 | plot to be sure the auto search did not pick a peak twice (quite rarely) or |
|---|
| 1371 | skip a peak or shoulder. You can add a peak to the list by pressing the left |
|---|
| 1372 | mouse button with the pointer on a data point at the peak top or shoulder; be |
|---|
| 1373 | sure the zoom/shift buttons are off. You may drag a peak position as needed. A |
|---|
| 1374 | position may be deleted with a right click with the mouse on the blue line. You |
|---|
| 1375 | can also delete a peak by selecting the row in the table; it will be |
|---|
| 1376 | highlighted in blue. Then press the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1377 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1378 | mso-hansi-theme-font:minor-latin'>Delete</span></b> key; it will be removed |
|---|
| 1379 | from the table and the plot. The list will always show the peaks sorted by |
|---|
| 1380 | position. When done you should have 20 unique peak positions.</p> |
|---|
| [588] | 1381 | |
|---|
| 1382 | <h2>Step 4: Refine Peak Positions</h2> |
|---|
| 1383 | |
|---|
| 1384 | <p class=MsoNormal>This refinement proceeds stepwise; first doing the default |
|---|
| [864] | 1385 | refinement and then adding parameters to complete the fitting,</p> |
|---|
| [588] | 1386 | |
|---|
| 1387 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
|---|
| 1388 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 1389 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Refine |
|---|
| 1390 | the peak intensities and the background. These parameters have their refinement |
|---|
| 1391 | flags turned on by default. Use the menu item <b style='mso-bidi-font-weight: |
|---|
| 1392 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| [864] | 1393 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1394 | mso-bidi-theme-font:minor-latin'>Peak Fitting/LSQ <span class=SpellE>PeakFit</span> |
|---|
| 1395 | </span></b>on the<b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1396 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1397 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'> Peak |
|---|
| 1398 | List </span></b>window. Do <b style='mso-bidi-font-weight:normal'>NOT</b> use |
|---|
| 1399 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1400 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1401 | Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item |
|---|
| 1402 | in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1403 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1404 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window; |
|---|
| 1405 | that it to be used for Rietveld/Pawley refinements. You will be asked to save |
|---|
| 1406 | the current project before the fit will proceed; change directory if desired |
|---|
| 1407 | and provide a suitable name (we assume <b style='mso-bidi-font-weight:normal'><span |
|---|
| [588] | 1408 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| [864] | 1409 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1410 | minor-latin'>LaB6</span></b>). A window will show the progress of the |
|---|
| 1411 | refinement and will close when the least-squares fit <span class=GramE>is</span> |
|---|
| 1412 | complete (usually very fast). The plot is updated with the fit, the peak list |
|---|
| 1413 | window is updated with the new peak values and a summary of the refinement is |
|---|
| 1414 | shown on the console window as well.</p> |
|---|
| [585] | 1415 | |
|---|
| [588] | 1416 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [895] | 1417 | id="Picture_x0020_8" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:525pt; |
|---|
| 1418 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| [588] | 1419 | <v:imagedata src="Fit%20Peaks_files/image009.png" o:title=""/> |
|---|
| 1420 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| [895] | 1421 | src="Fit%20Peaks_files/image009.png" v:shapes="Picture_x0020_8"><![endif]></span></p> |
|---|
| [588] | 1422 | |
|---|
| [602] | 1423 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [864] | 1424 | id="Picture_x0020_24" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:401.25pt; |
|---|
| [588] | 1425 | height:262.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1426 | <v:imagedata src="Fit%20Peaks_files/image010.png" o:title=""/> |
|---|
| 1427 | </v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350 |
|---|
| [864] | 1428 | src="Fit%20Peaks_files/image010.png" v:shapes="Picture_x0020_24"><![endif]></span></p> |
|---|
| [588] | 1429 | |
|---|
| [602] | 1430 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
|---|
| [588] | 1431 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 1432 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Now |
|---|
| [782] | 1433 | add refinement of the peak positions. This can be done by clicking on all the |
|---|
| 1434 | refinement flags for the individual peaks or it is possible to set them all at |
|---|
| 1435 | the same time using this recipe: </p> |
|---|
| [585] | 1436 | |
|---|
| [588] | 1437 | <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: |
|---|
| 1438 | auto;text-indent:-.25in;mso-list:l2 level2 lfo6'><![if !supportLists]><span |
|---|
| 1439 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span |
|---|
| 1440 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span |
|---|
| 1441 | class=GramE>single-click</span> on any value in the table to select it, for |
|---|
| [617] | 1442 | example the first peak position. A black box appears around the value. </p> |
|---|
| [585] | 1443 | |
|---|
| [588] | 1444 | <p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto; |
|---|
| 1445 | text-indent:-.25in;mso-list:l2 level2 lfo6'><![if !supportLists]><span |
|---|
| 1446 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span |
|---|
| 1447 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span |
|---|
| [895] | 1448 | class=GramE>single-click</span> on the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1449 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1450 | mso-hansi-theme-font:minor-latin'>refine</span></b> label above the peak |
|---|
| 1451 | position check-boxes. The entire column of checkboxes is highlighted in blue. |
|---|
| 1452 | Press the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1453 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1454 | Calibri;mso-bidi-theme-font:minor-latin'>y</span></b> key to turn on all |
|---|
| 1455 | refinement flags (<b style='mso-bidi-font-weight:normal'><span |
|---|
| 1456 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1457 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| [588] | 1458 | minor-latin'>n</span></b> would turn them off).</p> |
|---|
| [585] | 1459 | |
|---|
| [724] | 1460 | <p class=MsoNormal style='margin-left:.5in'>Next, repeat the refinement using |
|---|
| 1461 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1462 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1463 | Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/LSQ <span class=SpellE>PeakFit</span></span></b> |
|---|
| 1464 | menu item in the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| [724] | 1465 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| [864] | 1466 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Peak |
|---|
| 1467 | List</span></b> window.</p> |
|---|
| [588] | 1468 | |
|---|
| [864] | 1469 | <p class=MsoNormal style='margin-left:.5in'>Now, select peak widths for |
|---|
| 1470 | refinement. <span style='mso-fareast-font-family:"Times New Roman"'>This can be |
|---|
| 1471 | performed in 2 different ways. Method 1: refine sigma (Gaussian |
|---|
| 1472 | width) and/or gamma (Lorentzian width) for individual peaks. To do this, |
|---|
| 1473 | click the refinement flags for sigma and/or gamma in the Peak List window. |
|---|
| [724] | 1474 | Method 2: preferably, the LS refinement of peak |
|---|
| 1475 | widths can be constrained to follow an instrumental broadening |
|---|
| 1476 | equation as described below. Note - one cannot refine ALL peak widths |
|---|
| 1477 | using both individual sigma & gamma values AND instrumental |
|---|
| 1478 | broadening terms at the same time.<b style='mso-bidi-font-weight:normal'> </b><o:p></o:p></span></p> |
|---|
| 1479 | |
|---|
| 1480 | <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: |
|---|
| 1481 | "Times New Roman";mso-bidi-font-weight:bold'>To constrain refined peak widths |
|---|
| 1482 | to an instrumental broadening equation, first<b> s</b></span>elect the <b |
|---|
| [588] | 1483 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1484 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1485 | Calibri;mso-bidi-theme-font:minor-latin'>Instrumental Parameters</span></b> |
|---|
| 1486 | item in the data tree. This opens a window for peak profile terms<b> </b><span |
|---|
| 1487 | style='mso-bidi-font-weight:bold'>and also creates a new plot |
|---|
| 1488 | window showing the instrument profile resolution curve.</span></p> |
|---|
| [602] | 1489 | |
|---|
| [724] | 1490 | <p class=MsoNormal style='margin-left:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [864] | 1491 | id="Picture_x0020_10" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:422.25pt; |
|---|
| [602] | 1492 | height:154.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| [588] | 1493 | <v:imagedata src="Fit%20Peaks_files/image011.png" o:title=""/> |
|---|
| 1494 | </v:shape><![endif]--><![if !vml]><img border=0 width=563 height=206 |
|---|
| 1495 | src="Fit%20Peaks_files/image011.png" v:shapes="Picture_x0020_10"><![endif]></span></p> |
|---|
| 1496 | |
|---|
| [602] | 1497 | <p class=MsoListParagraphCxSpFirst>The plot window shows the resolution curves |
|---|
| [782] | 1498 | corresponding to the values of the Gaussian U, V, W, Lorentzian X & Y |
|---|
| 1499 | coefficients; + marks show the individual values based on the sig & gam |
|---|
| 1500 | values for the peaks in Peak List. Select the refine flag checkbox for Gaussian |
|---|
| 1501 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1502 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1503 | Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight: |
|---|
| 1504 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1505 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1506 | mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight: |
|---|
| 1507 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1508 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1509 | mso-bidi-theme-font:minor-latin'>W</span></b>, and Lorentzian <b |
|---|
| 1510 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1511 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1512 | Calibri;mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight: |
|---|
| 1513 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1514 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1515 | mso-bidi-theme-font:minor-latin'>Y</span></b>. </p> |
|---|
| [588] | 1516 | |
|---|
| [602] | 1517 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
|---|
| 1518 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| [588] | 1519 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Then, |
|---|
| 1520 | repeat the refinement. First click on the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1521 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| [864] | 1522 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1523 | minor-latin'>Peak List</span></b> item in the data tree and then refine using |
|---|
| 1524 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1525 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1526 | Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/LSQ <span class=SpellE>PeakFit</span></span></b> |
|---|
| 1527 | menu item. At this point a good fit should be seen by zooming in on individual |
|---|
| 1528 | peaks. For example see </p> |
|---|
| [588] | 1529 | |
|---|
| 1530 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [864] | 1531 | id="Picture_x0020_11" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt; |
|---|
| [588] | 1532 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1533 | <v:imagedata src="Fit%20Peaks_files/image012.png" o:title=""/> |
|---|
| 1534 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1535 | src="Fit%20Peaks_files/image012.png" v:shapes="Picture_x0020_11"><![endif]></span></p> |
|---|
| 1536 | |
|---|
| [1009] | 1537 | <p class=MsoListParagraphCxSpLast>Notice that the peak position is slightly to the |
|---|
| 1538 | right of the peak top. This is a consequence of the peak asymmetry arising from |
|---|
| 1539 | axial divergence in the diffractometer. The <span class=SpellE>Rwp</span> is |
|---|
| 1540 | ~6% as shown on the console window. Again the <b style='mso-bidi-font-weight: |
|---|
| [864] | 1541 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1542 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1543 | mso-bidi-theme-font:minor-latin'>Peak List</span></b> entries are all updated |
|---|
| 1544 | with new values and those in <b style='mso-bidi-font-weight:normal'><span |
|---|
| [588] | 1545 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| [864] | 1546 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1547 | minor-latin'>Instrument Parameters</span></b> are also updated.</p> |
|---|
| [588] | 1548 | |
|---|
| 1549 | <h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2> |
|---|
| 1550 | |
|---|
| 1551 | <p class=MsoNormal>A separate list of peaks is kept for use in <span |
|---|
| 1552 | class=SpellE>autoindexing</span>. It is found in the <b style='mso-bidi-font-weight: |
|---|
| 1553 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| [864] | 1554 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1555 | mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> item in the data |
|---|
| 1556 | tree. In the initially empty window created by this action, use menu item <b |
|---|
| 1557 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1558 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| [895] | 1559 | Calibri;mso-bidi-theme-font:minor-latin'>Index Peaks Operations/Load/Reload</span></b> |
|---|
| [864] | 1560 | to copy the fitted peaks from the <b style='mso-bidi-font-weight:normal'><span |
|---|
| [588] | 1561 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| [864] | 1562 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| [588] | 1563 | minor-latin'>Peak List</span></b>.</p> |
|---|
| 1564 | |
|---|
| 1565 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [864] | 1566 | id="Picture_x0020_26" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:367.5pt; |
|---|
| [588] | 1567 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1568 | <v:imagedata src="Fit%20Peaks_files/image013.png" o:title=""/> |
|---|
| 1569 | </v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300 |
|---|
| [864] | 1570 | src="Fit%20Peaks_files/image013.png" v:shapes="Picture_x0020_26"><![endif]></span></p> |
|---|
| [585] | 1571 | |
|---|
| [588] | 1572 | <p class=MsoNormal>Note that by default all peaks are selected to be used. You |
|---|
| [617] | 1573 | may choose to not use a fitted peak (e.g. if suspected it is from a |
|---|
| 1574 | contaminant).</p> |
|---|
| [585] | 1575 | |
|---|
| [588] | 1576 | <h2><span class=GramE>Step 6.</span> Run <span class=SpellE>Autoindexing</span></h2> |
|---|
| [585] | 1577 | |
|---|
| [588] | 1578 | <p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1579 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| [864] | 1580 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1581 | minor-latin'>Unit Cells List</span></b> data item. This brings up a window for |
|---|
| 1582 | indexing and cell refinement options</p> |
|---|
| [588] | 1583 | |
|---|
| 1584 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [864] | 1585 | id="Picture_x0020_13" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:527.25pt; |
|---|
| [588] | 1586 | height:204pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1587 | <v:imagedata src="Fit%20Peaks_files/image014.png" o:title=""/> |
|---|
| 1588 | </v:shape><![endif]--><![if !vml]><img border=0 width=703 height=272 |
|---|
| 1589 | src="Fit%20Peaks_files/image014.png" v:shapes="Picture_x0020_13"><![endif]></span></p> |
|---|
| [585] | 1590 | |
|---|
| [588] | 1591 | <p class=MsoNormal>For the most rapid search (since we know the right answer), |
|---|
| 1592 | select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1593 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1594 | Calibri;mso-bidi-theme-font:minor-latin'>Cubic-P</span></b> and launch the |
|---|
| 1595 | search using menu item <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1596 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1597 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| [895] | 1598 | minor-latin'>Cell Index/Refine/Index Cell</span></b>. The search then runs and |
|---|
| 1599 | the console shows a running list of possible cells as they are found; the |
|---|
| 1600 | sorted by M20 list of possible matching cells is shown in the <b |
|---|
| 1601 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1602 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1603 | Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window</p> |
|---|
| [585] | 1604 | |
|---|
| [588] | 1605 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [864] | 1606 | id="Picture_x0020_28" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:527.25pt; |
|---|
| [588] | 1607 | height:376.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1608 | <v:imagedata src="Fit%20Peaks_files/image015.png" o:title=""/> |
|---|
| 1609 | </v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502 |
|---|
| [864] | 1610 | src="Fit%20Peaks_files/image015.png" v:shapes="Picture_x0020_28"><![endif]></span></p> |
|---|
| [585] | 1611 | |
|---|
| [588] | 1612 | <h2><span class=GramE>Step 7.</span> Review Cell Choices</h2> |
|---|
| [585] | 1613 | |
|---|
| [588] | 1614 | <p class=MsoNormal>Review the list of cells associated with the <b |
|---|
| 1615 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1616 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1617 | Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> data item. |
|---|
| 1618 | Note that as one selects a unit cell, the generated reflections for that cell |
|---|
| 1619 | are shown in the plot with dashed red lines. Sliding the cursor over these |
|---|
| 1620 | lines shows a small popup window with the indexed <span class=SpellE>hkl</span> |
|---|
| 1621 | for them. Note how the first cell in the list (M20~2970) with a=5.87864 Å |
|---|
| 1622 | generates very many lines with no corresponding peaks (NB: this solution might |
|---|
| 1623 | not always show up!)</p> |
|---|
| [585] | 1624 | |
|---|
| [588] | 1625 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [864] | 1626 | id="Picture_x0020_38" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt; |
|---|
| [588] | 1627 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1628 | <v:imagedata src="Fit%20Peaks_files/image016.png" o:title=""/> |
|---|
| 1629 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| [864] | 1630 | src="Fit%20Peaks_files/image016.png" v:shapes="Picture_x0020_38"><![endif]></span><span |
|---|
| [588] | 1631 | style='mso-spacerun:yes'> </span></p> |
|---|
| [585] | 1632 | |
|---|
| [617] | 1633 | <p class=MsoNormal><span class=GramE>while</span> the (M20~600) cell with |
|---|
| [588] | 1634 | a=2.93932 Å generates not enough lines to match all the peaks</p> |
|---|
| [585] | 1635 | |
|---|
| [588] | 1636 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [864] | 1637 | id="Picture_x0020_39" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt; |
|---|
| [588] | 1638 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1639 | <v:imagedata src="Fit%20Peaks_files/image017.png" o:title=""/> |
|---|
| 1640 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| [864] | 1641 | src="Fit%20Peaks_files/image017.png" v:shapes="Picture_x0020_39"><![endif]></span></p> |
|---|
| [585] | 1642 | |
|---|
| [588] | 1643 | <h2><span class=GramE>Step 8.</span> Select/Refine Cell</h2> |
|---|
| [585] | 1644 | |
|---|
| [864] | 1645 | <p class=MsoNormal>Select the cell with M20 ~ 2970 with a = 4.15683 Å. This |
|---|
| [1009] | 1646 | indexes all peaks with almost a perfect fit to the peak positions (compare dashed |
|---|
| 1647 | red lines to solid blue ones). Import the cell information using the <b |
|---|
| [588] | 1648 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1649 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| [895] | 1650 | Calibri;mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Copy Cell</span></b> |
|---|
| 1651 | menu option. Then optimize the cell by refining the lattice parameters and the |
|---|
| [864] | 1652 | two-theta zero: click on the refine checkbox next to the <b style='mso-bidi-font-weight: |
|---|
| 1653 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1654 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1655 | mso-bidi-theme-font:minor-latin'>Zero offset</span></b> value and then the <b |
|---|
| [588] | 1656 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1657 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| [895] | 1658 | Calibri;mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Refine Cell</span></b> |
|---|
| 1659 | menu option. The M20 improves to ~3600 and <span class=GramE>the a</span> cell |
|---|
| [864] | 1660 | parameter value shifts from 4.15683 to 4.15691 when zero is refined. (NB: The |
|---|
| 1661 | certificate value for NIST SRM 660a is 4.15692 Å). Press the <b |
|---|
| 1662 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1663 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| [895] | 1664 | Calibri;mso-bidi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> |
|---|
| 1665 | positions </span></b>button to update the plot including the refined <b |
|---|
| 1666 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1667 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1668 | Calibri;mso-bidi-theme-font:minor-latin'>Zero offset</span></b> (in this case |
|---|
| 1669 | hardly anything happens!) </p> |
|---|
| [588] | 1670 | |
|---|
| 1671 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [895] | 1672 | id="Picture_x0020_17" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:527.25pt; |
|---|
| 1673 | height:334.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| [588] | 1674 | <v:imagedata src="Fit%20Peaks_files/image018.png" o:title=""/> |
|---|
| 1675 | </v:shape><![endif]--><![if !vml]><img border=0 width=703 height=446 |
|---|
| [895] | 1676 | src="Fit%20Peaks_files/image018.png" v:shapes="Picture_x0020_17"><![endif]></span></p> |
|---|
| [585] | 1677 | |
|---|
| [588] | 1678 | <p class=MsoNormal>Notice that a new entry heads the list in the <b |
|---|
| 1679 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1680 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1681 | Calibri;mso-bidi-theme-font:minor-latin'>Indexing Result</span></b> section of |
|---|
| 1682 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1683 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| [895] | 1684 | Calibri;mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Refine</span></b> |
|---|
| 1685 | window with an improved M20(=3607.97) and a new value for <b style='mso-bidi-font-weight: |
|---|
| [588] | 1686 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| [864] | 1687 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1688 | mso-bidi-theme-font:minor-latin'>Zero offset</span></b> is shown.</p> |
|---|
| [585] | 1689 | |
|---|
| [588] | 1690 | <p class=MsoNormal>(Optional) Finally, use of the <b style='mso-bidi-font-weight: |
|---|
| 1691 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| [864] | 1692 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| [895] | 1693 | mso-bidi-theme-font:minor-latin'>Cell Index/Refine/New phase</span></b> menu |
|---|
| 1694 | option allows one to create a phase with these lattice parameters in the data |
|---|
| 1695 | tree under <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1696 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1697 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Phases</span></b>.<span |
|---|
| [588] | 1698 | style='mso-spacerun:yes'> </span>A name for the new phase is requested. This |
|---|
| 1699 | creates the tree item <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1700 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| [864] | 1701 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1702 | minor-latin'>Phases</span></b> (if it wasnt already present). This new phase |
|---|
| 1703 | can be used in future analysis (e.g. Rietveld or Pawley refinement).</p> |
|---|
| [585] | 1704 | |
|---|
| [1009] | 1705 | <p class=MsoNormal>To continue with the second part of this exercise, select the |
|---|
| 1706 | menu item <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1707 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1708 | Calibri;mso-bidi-theme-font:minor-latin'>File/Close project</span></b> in the <b |
|---|
| [724] | 1709 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1710 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| [1009] | 1711 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree </span></b>window. |
|---|
| 1712 | You will be asked if you want it saved; if <span class=GramE><b |
|---|
| 1713 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1714 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1715 | Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> then all the |
|---|
| 1716 | peak fitting/indexing & cell refinement results will be saved to the <b |
|---|
| 1717 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1718 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1719 | Calibri;mso-bidi-theme-font:minor-latin'>LaB6.gpx</span></b> file. If <b |
|---|
| 1720 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1721 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| [864] | 1722 | Calibri;mso-bidi-theme-font:minor-latin'>No</span></b> then the file will |
|---|
| 1723 | remain as it was when created at Step 4 above.</p> |
|---|
| [585] | 1724 | |
|---|
| [780] | 1725 | <h1><a name="kryptonite_peak_fit">2<sup>nd</sup> Fit Peaks/</a><span |
|---|
| 1726 | class=SpellE><span style='mso-bookmark:kryptonite_peak_fit'>Autoindexing</span></span><span |
|---|
| 1727 | style='mso-bookmark:kryptonite_peak_fit'> in GSAS-II</span> </h1> |
|---|
| [585] | 1728 | |
|---|
| [588] | 1729 | <p class=MsoNormal>In this exercise we will fit peaks and index them for the |
|---|
| [676] | 1730 | new mineral <a href="http://en.wikipedia.org/wiki/Jadarite"><span class=SpellE>jadarite</span></a> |
|---|
| 1731 | (aka <a href="http://en.wikipedia.org/wiki/Kryptonite">kryptonite</a>). The |
|---|
| [898] | 1732 | data were also collected on 11BM-B at APS. The unit cell is monoclinic so it is |
|---|
| [895] | 1733 | a more substantial test of the indexing capability of GSAS-II.</p> |
|---|
| [585] | 1734 | |
|---|
| [588] | 1735 | <h2><span class=GramE>Step 1.</span> Read in the data. </h2> |
|---|
| [585] | 1736 | |
|---|
| [588] | 1737 | <p class=MsoNormal>The file is <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1738 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| [864] | 1739 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| [1009] | 1740 | minor-latin'>\Exercises\kryptonite\11bmb_6231.fxye</span></b>; it has a corresponding |
|---|
| 1741 | <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| [588] | 1742 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| [864] | 1743 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1744 | minor-latin'>prm</span></b></span> file. Load them in & the plot is</p> |
|---|
| [585] | 1745 | |
|---|
| [588] | 1746 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [895] | 1747 | id="Picture_x0020_18" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:525pt; |
|---|
| 1748 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| [588] | 1749 | <v:imagedata src="Fit%20Peaks_files/image019.png" o:title=""/> |
|---|
| 1750 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| [895] | 1751 | src="Fit%20Peaks_files/image019.png" v:shapes="Picture_x0020_18"><![endif]></span></p> |
|---|
| [585] | 1752 | |
|---|
| [588] | 1753 | <p class=MsoNormal>Ive zoomed in & shifted the plot some to highlight the |
|---|
| 1754 | lower part of the pattern.</p> |
|---|
| [585] | 1755 | |
|---|
| [588] | 1756 | <h2>Step 2 Set limits</h2> |
|---|
| [585] | 1757 | |
|---|
| [617] | 1758 | <p class=MsoNormal>Set the limits as <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1759 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| [864] | 1760 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1761 | minor-latin'>3</span></b> and <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1762 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1763 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1764 | minor-latin'>9</span></b>.</p> |
|---|
| [585] | 1765 | |
|---|
| [588] | 1766 | <h2>Step 3 Pick peaks</h2> |
|---|
| [585] | 1767 | |
|---|
| [588] | 1768 | <p class=MsoNormal>Pick all peaks you can see between the limits (including the |
|---|
| [864] | 1769 | small ones); use <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1770 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| [1009] | 1771 | minor-latin'>Auto search</span></b> to start and then fill in by hand: Add |
|---|
| 1772 | peaks by left-clicking on a data point near the top of the peak. Peak positions |
|---|
| 1773 | can be moved by dragging the peak line and peaks can be deleted by |
|---|
| 1774 | right-clicking on them. This only works when the zoom and reposition modes |
|---|
| 1775 | (below) are not selected. Also note some peaks have shoulders most notably at |
|---|
| 1776 | 5.07, 6.04, 7.81deg. I found 28 peaks (there was one very weak shoulder at ~7.3 |
|---|
| 1777 | deg. I skipped it might be from a second phase? Well see later).</p> |
|---|
| [585] | 1778 | |
|---|
| [864] | 1779 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [1009] | 1780 | id="Picture_x0020_19" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt; |
|---|
| 1781 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| [588] | 1782 | <v:imagedata src="Fit%20Peaks_files/image020.png" o:title=""/> |
|---|
| [864] | 1783 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| [1009] | 1784 | src="Fit%20Peaks_files/image020.png" v:shapes="Picture_x0020_19"><![endif]></span><br |
|---|
| [617] | 1785 | clear=all style='mso-special-character:line-break'> |
|---|
| 1786 | </p> |
|---|
| [585] | 1787 | |
|---|
| [588] | 1788 | <h2><span class=GramE>Step 4.</span> Refine peaks</h2> |
|---|
| [585] | 1789 | |
|---|
| [1009] | 1790 | <p class=MsoNormal>Following the steps used in the LaB<sub>6</sub> example above, |
|---|
| 1791 | refine the peaks and the profile shape parameters in <b style='mso-bidi-font-weight: |
|---|
| 1792 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1793 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1794 | mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. You will be |
|---|
| 1795 | asked for a project file name at the first refinement (I used <span |
|---|
| [864] | 1796 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1797 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1798 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>jadarite</span></b></span><b |
|---|
| 1799 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1800 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1801 | Calibri;mso-bidi-theme-font:minor-latin'></span></b>). In the end my |
|---|
| 1802 | refinement converged at <span class=SpellE>Rwp</span>=11.41% and some peaks do |
|---|
| 1803 | show some discrepancy as the sample is more complex than the simple <b |
|---|
| 1804 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1805 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1806 | Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight: |
|---|
| 1807 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1808 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1809 | mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight: |
|---|
| 1810 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1811 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1812 | mso-bidi-theme-font:minor-latin'>W</span></b>, <b style='mso-bidi-font-weight: |
|---|
| 1813 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1814 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1815 | mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight: |
|---|
| 1816 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1817 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| [895] | 1818 | mso-bidi-theme-font:minor-latin'>Y</span></b> model can accommodate. Make sure |
|---|
| 1819 | no peaks drift away during refinement (one weak one at ~6.67 is particularly |
|---|
| [864] | 1820 | troublesome). However, this is good enough to proceed.</p> |
|---|
| [585] | 1821 | |
|---|
| [588] | 1822 | <h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2> |
|---|
| [585] | 1823 | |
|---|
| [588] | 1824 | <p class=MsoNormal>As before do <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1825 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| [864] | 1826 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1827 | minor-latin'>Operations/Load/Reload</span></b> in the <b style='mso-bidi-font-weight: |
|---|
| 1828 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1829 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1830 | mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> window.</p> |
|---|
| [585] | 1831 | |
|---|
| [588] | 1832 | <h2><span class=GramE>Step 6.</span> Index the cell</h2> |
|---|
| [585] | 1833 | |
|---|
| [588] | 1834 | <p class=MsoNormal>Lets assume that we know the cell in primitive monoclinic. |
|---|
| 1835 | In a real world case we wouldnt know this and we would have to try each <span |
|---|
| 1836 | class=SpellE>Bravais</span> lattice. These can be done as a group, but it takes |
|---|
| 1837 | time to go through all the bad cases.</p> |
|---|
| [585] | 1838 | |
|---|
| [588] | 1839 | <p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1840 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| [864] | 1841 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1842 | minor-latin'>Monoclinic-P</span></b> and do <b style='mso-bidi-font-weight: |
|---|
| 1843 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1844 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1845 | mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Index cell</span></b> in the |
|---|
| 1846 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1847 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1848 | Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window. |
|---|
| 1849 | Progress will be much slower and suitable results will be slow in coming so be |
|---|
| 1850 | patient. Watch the console window; the right answer will have an obviously |
|---|
| 1851 | large M20 (~372) and a volume of ~594Å<sup>3</sup> (10<sup>th</sup> column of |
|---|
| 1852 | console display). Once this is seen (it may take more than one try to get this) |
|---|
| 1853 | you can stop the indexing search by pressing <b style='mso-bidi-font-weight: |
|---|
| 1854 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1855 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1856 | mso-bidi-theme-font:minor-latin'>Cancel</span></b> on the progress bar window. |
|---|
| [895] | 1857 | Notice the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1858 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1859 | minor-latin'>keep</span></b> column; this allows you to keep some solutions |
|---|
| 1860 | from one indexing run to the next. It may take more than one press to fully |
|---|
| 1861 | stop it. My result was </p> |
|---|
| [588] | 1862 | |
|---|
| 1863 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [1009] | 1864 | id="Picture_x0020_20" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt; |
|---|
| 1865 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| [588] | 1866 | <v:imagedata src="Fit%20Peaks_files/image021.png" o:title=""/> |
|---|
| [864] | 1867 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| [1009] | 1868 | src="Fit%20Peaks_files/image021.png" v:shapes="Picture_x0020_20"><![endif]><!--[if gte vml 1]><v:shape |
|---|
| [895] | 1869 | id="Picture_x0020_21" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:527.25pt; |
|---|
| 1870 | height:376.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| [864] | 1871 | <v:imagedata src="Fit%20Peaks_files/image022.png" o:title=""/> |
|---|
| [588] | 1872 | </v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502 |
|---|
| [895] | 1873 | src="Fit%20Peaks_files/image022.png" v:shapes="Picture_x0020_21"><![endif]></span></p> |
|---|
| [585] | 1874 | |
|---|
| [864] | 1875 | <p class=MsoNormal>Notice other equally good M20 results with different |
|---|
| 1876 | volumes; other solutions may be obtained as you keep trying the indexing. Be |
|---|
| 1877 | sure to use <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1878 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1879 | minor-latin'>Keep</span></b> to keep good ones as you try new indexing runs. |
|---|
| 1880 | The best solution is the one with the smaller volume. The plot shows every peak |
|---|
| 1881 | indexed including a weak peak not selected for the peak fitting, although the |
|---|
| 1882 | weak peak at 2<span style='font-family:Symbol;mso-char-type:symbol;mso-symbol-font-family: |
|---|
| 1883 | Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span>~7.3 |
|---|
| 1884 | has a shoulder that wasnt indexed. I presume that is a contaminant. Copy the |
|---|
| 1885 | best cell and try to refine it along with the <b style='mso-bidi-font-weight: |
|---|
| 1886 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1887 | minor-latin;mso-hansi-theme-font:minor-latin'>Zero offset</span></b>. I |
|---|
| 1888 | obtained an improved M20 ~444 and slightly different lattice parameters. Try |
|---|
| 1889 | different space groups, pressing the <b style='mso-bidi-font-weight:normal'><span |
|---|
| [602] | 1890 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| [864] | 1891 | mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> |
|---|
| 1892 | each time to see which lines vanish. By sliding the cursor over the index lines |
|---|
| 1893 | without any visible peak you can see that the missing ones are 010, 100, 001, |
|---|
| 1894 | 110, 030, 111, 20-1, 10-2, 041, 050, 21-2 & 23-1. Many of these are |
|---|
| 1895 | accidental but the 0k0; k≠2n and h0l; h+l≠2n ones characterize the |
|---|
| 1896 | space group P2<sub>1</sub>/n. Armed with this information you can <b |
|---|
| 1897 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1898 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1899 | Calibri;mso-bidi-theme-font:minor-latin'>Make new phase</span></b> for the |
|---|
| 1900 | indexed cell (I called it <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1901 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1902 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1903 | minor-latin'>kryptonite</span></b>) and select <b style='mso-bidi-font-weight: |
|---|
| [617] | 1904 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| [864] | 1905 | minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> from |
|---|
| 1906 | the GSAS-II data tree.</p> |
|---|
| [585] | 1907 | |
|---|
| [588] | 1908 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [1009] | 1909 | id="Picture_x0020_22" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:545.25pt; |
|---|
| 1910 | height:303.75pt;visibility:visible;mso-wrap-style:square'> |
|---|
| [588] | 1911 | <v:imagedata src="Fit%20Peaks_files/image023.png" o:title=""/> |
|---|
| [864] | 1912 | </v:shape><![endif]--><![if !vml]><img border=0 width=727 height=405 |
|---|
| [1009] | 1913 | src="Fit%20Peaks_files/image023.png" v:shapes="Picture_x0020_22"><![endif]></span><span |
|---|
| [864] | 1914 | style='mso-spacerun:yes'> </span></p> |
|---|
| [585] | 1915 | |
|---|
| [864] | 1916 | <p class=MsoNormal>Notice that the lattice parameters and space group have been |
|---|
| 1917 | set for you. If you set the space group here a dialog box will appear.</p> |
|---|
| [585] | 1918 | |
|---|
| [588] | 1919 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [864] | 1920 | id="Picture_x0020_23" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:333.75pt; |
|---|
| [588] | 1921 | height:209.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1922 | <v:imagedata src="Fit%20Peaks_files/image024.png" o:title=""/> |
|---|
| 1923 | </v:shape><![endif]--><![if !vml]><img border=0 width=445 height=279 |
|---|
| 1924 | src="Fit%20Peaks_files/image024.png" v:shapes="Picture_x0020_23"><![endif]></span></p> |
|---|
| [585] | 1925 | |
|---|
| [676] | 1926 | <p class=MsoNormal>This concludes this exercise; <span class=GramE><b |
|---|
| [617] | 1927 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| [864] | 1928 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| [1009] | 1929 | Calibri;mso-bidi-theme-font:minor-latin'>Save</span></b></span> the project file |
|---|
| 1930 | as it is needed for the <b style='mso-bidi-font-weight:normal'><span |
|---|
| [864] | 1931 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1932 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| [729] | 1933 | minor-latin'><a href="Charge%20Flipping%20in%20GSAS.htm">Charge Flipping</a></span></b> |
|---|
| 1934 | exercise. The features of the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1935 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| [864] | 1936 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1937 | minor-latin'>Phase Data</span></b> window will be presented in other exercises.</p> |
|---|
| [585] | 1938 | |
|---|
| [864] | 1939 | <h1><a name="sucrose_peak_fit"></a>3<sup>rd</sup> Fit Peaks/<span class=SpellE>Autoindexing</span> |
|---|
| 1940 | in GSAS-II </h1> |
|---|
| 1941 | |
|---|
| [895] | 1942 | <p class=MsoNormal>In this exercise we will fit peaks and index them for |
|---|
| [898] | 1943 | sucrose in preparation for a charge flipping exercise. The data were also |
|---|
| [895] | 1944 | collected on 11BM-B at APS. The unit cell is monoclinic so is a more |
|---|
| 1945 | substantial test of the indexing capability of GSAS-II.</p> |
|---|
| [864] | 1946 | |
|---|
| 1947 | <h2><span class=GramE>Step 1.</span> Read in the data. </h2> |
|---|
| 1948 | |
|---|
| 1949 | <p class=MsoNormal>The file is <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1950 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1951 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1952 | minor-latin'>\Exercises\sucrose\11bmb_8716.fxye</span></b>; it has a |
|---|
| 1953 | corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1954 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1955 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1956 | minor-latin'>prm</span></b></span> file and is for Domino® sugar ground under |
|---|
| 1957 | acetone. <span class=GramE>The other <span class=SpellE><b style='mso-bidi-font-weight: |
|---|
| 1958 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1959 | minor-latin;mso-hansi-theme-font:minor-latin'>fxye</span></b></span> file in |
|---|
| 1960 | this directory <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1961 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1962 | minor-latin'>11bmb_8714.fxye</span></b> is for Domino® 10X powdered sugar used |
|---|
| 1963 | as is out of the box.</span> Load the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1964 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1965 | mso-hansi-theme-font:minor-latin'>8716</span></b> file in & the plot is</p> |
|---|
| 1966 | |
|---|
| 1967 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [895] | 1968 | id="Picture_x0020_31" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt; |
|---|
| [864] | 1969 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1970 | <v:imagedata src="Fit%20Peaks_files/image025.png" o:title=""/> |
|---|
| 1971 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| [895] | 1972 | src="Fit%20Peaks_files/image025.png" v:shapes="Picture_x0020_31"><![endif]></span></p> |
|---|
| [864] | 1973 | |
|---|
| 1974 | <p class=MsoNormal>Ive zoomed in & shifted the plot some to highlight the |
|---|
| 1975 | lower part of the pattern.</p> |
|---|
| 1976 | |
|---|
| 1977 | <h2>Step 2 Set limits</h2> |
|---|
| 1978 | |
|---|
| 1979 | <p class=MsoNormal>Set the limits as <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1980 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1981 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1982 | minor-latin'>2</span></b> and <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1983 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1984 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1985 | minor-latin'>8</span></b>.</p> |
|---|
| 1986 | |
|---|
| 1987 | <h2>Step 3 Pick peaks</h2> |
|---|
| 1988 | |
|---|
| 1989 | <p class=MsoNormal>Pick all peaks you can see between the limits (including the |
|---|
| 1990 | small ones); use <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1991 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| [1009] | 1992 | minor-latin'>Auto search</span></b> to start and then fill in by hand: Add |
|---|
| 1993 | peaks by left-clicking on a data point near the top of the peak. Peak positions |
|---|
| 1994 | can be moved by dragging the peak line and peaks can be deleted by |
|---|
| 1995 | right-clicking on them. This only works when the zoom and reposition modes |
|---|
| 1996 | (below) are not selected. Also note the shoulder at ~6.3 <span class=SpellE>deg</span> |
|---|
| 1997 | that should be added to the list. I skipped a couple of very weak peaks; the |
|---|
| 1998 | total list has 28 peaks.</p> |
|---|
| [864] | 1999 | |
|---|
| 2000 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [895] | 2001 | id="Picture_x0020_32" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt; |
|---|
| [864] | 2002 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2003 | <v:imagedata src="Fit%20Peaks_files/image026.png" o:title=""/> |
|---|
| 2004 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| [895] | 2005 | src="Fit%20Peaks_files/image026.png" v:shapes="Picture_x0020_32"><![endif]></span><br |
|---|
| [864] | 2006 | clear=all style='mso-special-character:line-break'> |
|---|
| 2007 | </p> |
|---|
| 2008 | |
|---|
| 2009 | <h2><span class=GramE>Step 4.</span> Refine peaks</h2> |
|---|
| 2010 | |
|---|
| 2011 | <p class=MsoNormal>Following the steps used in the LaB<sub>6</sub> and |
|---|
| 2012 | kryptonite examples above, refine the peaks and the profile shape parameters in |
|---|
| 2013 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2014 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2015 | Calibri;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. You |
|---|
| 2016 | will be asked for a project file name at the first refinement (I used <b |
|---|
| 2017 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2018 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2019 | Calibri;mso-bidi-theme-font:minor-latin'>sucrose</span></b>). In the end my |
|---|
| 2020 | refinement converged at <span class=SpellE>Rwp</span>=7.15% and some peaks do |
|---|
| 2021 | show some discrepancy as the sample is more complex than the simple <b |
|---|
| 2022 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2023 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2024 | Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight: |
|---|
| 2025 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2026 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 2027 | mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight: |
|---|
| 2028 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2029 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 2030 | mso-bidi-theme-font:minor-latin'>W</span></b>, <b style='mso-bidi-font-weight: |
|---|
| 2031 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2032 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 2033 | mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight: |
|---|
| 2034 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2035 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 2036 | mso-bidi-theme-font:minor-latin'>Y</span></b> model can accommodate. Make sure |
|---|
| 2037 | no peaks drift away during refinement. However, this is good enough to proceed.</p> |
|---|
| 2038 | |
|---|
| 2039 | <h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2> |
|---|
| 2040 | |
|---|
| 2041 | <p class=MsoNormal>As before do <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2042 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2043 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2044 | minor-latin'>Operations/Load/Reload</span></b> in the <b style='mso-bidi-font-weight: |
|---|
| 2045 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2046 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 2047 | mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> window.</p> |
|---|
| 2048 | |
|---|
| 2049 | <h2><span class=GramE>Step 6.</span> Index the cell</h2> |
|---|
| 2050 | |
|---|
| 2051 | <p class=MsoNormal>Lets assume that we know the cell in primitive monoclinic. |
|---|
| 2052 | In a real world case we wouldnt know this and we would have to try each <span |
|---|
| 2053 | class=SpellE>Bravais</span> lattice. These can be done as a group, but it takes |
|---|
| 2054 | time to go through all the bad cases.</p> |
|---|
| 2055 | |
|---|
| 2056 | <p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2057 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2058 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2059 | minor-latin'>Monoclinic-P</span></b> and do <b style='mso-bidi-font-weight: |
|---|
| 2060 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2061 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 2062 | mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Index cell</span></b> in the |
|---|
| 2063 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2064 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| [895] | 2065 | Calibri;mso-bidi-theme-font:minor-latin'>Unit Cells List</span></b> window. |
|---|
| 2066 | Progress will be much slower than for LaB<sub>6</sub> but oddly much faster |
|---|
| 2067 | than for kryptonite and suitable results may appear almost immediately. Watch |
|---|
| 2068 | the console window; the right answer will have an obviously large M20 (~900) |
|---|
| 2069 | and a volume of ~704Å<sup>3</sup> (10<sup>th</sup> column of console display). |
|---|
| 2070 | Once this is seen (it may take more than one try to get this) you can stop the |
|---|
| [864] | 2071 | indexing search by pressing <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2072 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2073 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2074 | minor-latin'>Cancel</span></b> on the progress bar window. Notice the <b |
|---|
| 2075 | style='mso-bidi-font-weight:normal'>keep</b> column; this allows you to keep |
|---|
| 2076 | some solutions from one indexing run to the next. It may take more than one |
|---|
| 2077 | press to fully stop it. My result was </p> |
|---|
| 2078 | |
|---|
| 2079 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [895] | 2080 | id="Picture_x0020_33" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:527.25pt; |
|---|
| 2081 | height:376.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2082 | <v:imagedata src="Fit%20Peaks_files/image027.png" o:title=""/> |
|---|
| 2083 | </v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502 |
|---|
| 2084 | src="Fit%20Peaks_files/image027.png" v:shapes="Picture_x0020_33"><![endif]><!--[if gte vml 1]><v:shape |
|---|
| 2085 | id="Picture_x0020_34" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt; |
|---|
| [864] | 2086 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| [895] | 2087 | <v:imagedata src="Fit%20Peaks_files/image028.png" o:title=""/> |
|---|
| [864] | 2088 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| [895] | 2089 | src="Fit%20Peaks_files/image028.png" v:shapes="Picture_x0020_34"><![endif]></span></p> |
|---|
| [864] | 2090 | |
|---|
| 2091 | <p class=MsoNormal>Notice there may be other equally good M20 results with |
|---|
| 2092 | different volumes; still other solutions may be obtained as you keep trying the |
|---|
| 2093 | indexing. Be sure to use <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2094 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2095 | mso-hansi-theme-font:minor-latin'>Keep</span></b> to keep good ones as you try |
|---|
| [895] | 2096 | new indexing runs. The best solution is the one with the smaller volume and |
|---|
| 2097 | β > 90 deg. The plot shows every peak indexed including the weak peaks |
|---|
| 2098 | not selected for the peak fitting. Copy the best cell and try to refine it |
|---|
| 2099 | along with the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 2100 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 2101 | minor-latin'>Zero offset</span></b>. I obtained an improved M20 ~1257 and |
|---|
| 2102 | slightly different lattice parameters. Try different space groups, pressing the |
|---|
| 2103 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2104 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show <span |
|---|
| 2105 | class=SpellE>hkl</span> positions</span></b> each time to see which lines |
|---|
| 2106 | vanish. The correct space group is P2<sub>1</sub>. Armed with this information |
|---|
| 2107 | you can <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2108 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2109 | Calibri;mso-bidi-theme-font:minor-latin'>Make new phase</span></b> for the |
|---|
| 2110 | indexed cell (I called it <b style='mso-bidi-font-weight:normal'><span |
|---|
| [864] | 2111 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2112 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| [895] | 2113 | minor-latin'>sucrose</span></b>) and select <b style='mso-bidi-font-weight: |
|---|
| 2114 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2115 | minor-latin;mso-hansi-theme-font:minor-latin'>Phases/sucrose</span></b> from |
|---|
| 2116 | the GSAS-II data tree.</p> |
|---|
| [864] | 2117 | |
|---|
| 2118 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| [895] | 2119 | id="Picture_x0020_35" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:545.25pt; |
|---|
| [864] | 2120 | height:303.75pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2121 | <v:imagedata src="Fit%20Peaks_files/image029.png" o:title=""/> |
|---|
| 2122 | </v:shape><![endif]--><![if !vml]><img border=0 width=727 height=405 |
|---|
| [895] | 2123 | src="Fit%20Peaks_files/image029.png" v:shapes="Picture_x0020_35"><![endif]></span><span |
|---|
| [864] | 2124 | style='mso-spacerun:yes'> </span></p> |
|---|
| 2125 | |
|---|
| 2126 | <p class=MsoNormal>Notice that the lattice parameters and space group have been |
|---|
| 2127 | set for you. This concludes this exercise; <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2128 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2129 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2130 | minor-latin'>Save</span></b> the project file as it is needed for the sucrose <b |
|---|
| 2131 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2132 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| [895] | 2133 | Calibri;mso-bidi-theme-font:minor-latin'><a |
|---|
| 2134 | href="Charge%20Flipping%20-%20sucrose.htm">Charge Flipping</a></span></b> |
|---|
| 2135 | exercise. The features of the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2136 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2137 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2138 | minor-latin'>Phase Data</span></b> window will be presented in other exercises.</p> |
|---|
| [864] | 2139 | |
|---|
| 2140 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 2141 | |
|---|
| [585] | 2142 | </div> |
|---|
| 2143 | |
|---|
| 2144 | </body> |
|---|
| 2145 | |
|---|
| 2146 | </html> |
|---|
