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| 310 | UnhideWhenUsed="false" Name="Colorful List Accent 5"/> |
|---|
| 311 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 312 | UnhideWhenUsed="false" Name="Colorful Grid Accent 5"/> |
|---|
| 313 | <w:LsdException Locked="false" Priority="60" SemiHidden="false" |
|---|
| 314 | UnhideWhenUsed="false" Name="Light Shading Accent 6"/> |
|---|
| 315 | <w:LsdException Locked="false" Priority="61" SemiHidden="false" |
|---|
| 316 | UnhideWhenUsed="false" Name="Light List Accent 6"/> |
|---|
| 317 | <w:LsdException Locked="false" Priority="62" SemiHidden="false" |
|---|
| 318 | UnhideWhenUsed="false" Name="Light Grid Accent 6"/> |
|---|
| 319 | <w:LsdException Locked="false" Priority="63" SemiHidden="false" |
|---|
| 320 | UnhideWhenUsed="false" Name="Medium Shading 1 Accent 6"/> |
|---|
| 321 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 322 | UnhideWhenUsed="false" Name="Medium Shading 2 Accent 6"/> |
|---|
| 323 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 324 | UnhideWhenUsed="false" Name="Medium List 1 Accent 6"/> |
|---|
| 325 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 326 | UnhideWhenUsed="false" Name="Medium List 2 Accent 6"/> |
|---|
| 327 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 328 | UnhideWhenUsed="false" Name="Medium Grid 1 Accent 6"/> |
|---|
| 329 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 330 | UnhideWhenUsed="false" Name="Medium Grid 2 Accent 6"/> |
|---|
| 331 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 332 | UnhideWhenUsed="false" Name="Medium Grid 3 Accent 6"/> |
|---|
| 333 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 334 | UnhideWhenUsed="false" Name="Dark List Accent 6"/> |
|---|
| 335 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 336 | UnhideWhenUsed="false" Name="Colorful Shading Accent 6"/> |
|---|
| 337 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 338 | UnhideWhenUsed="false" Name="Colorful List Accent 6"/> |
|---|
| 339 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 340 | UnhideWhenUsed="false" Name="Colorful Grid Accent 6"/> |
|---|
| 341 | <w:LsdException Locked="false" Priority="19" SemiHidden="false" |
|---|
| 342 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Emphasis"/> |
|---|
| 343 | <w:LsdException Locked="false" Priority="21" SemiHidden="false" |
|---|
| 344 | UnhideWhenUsed="false" QFormat="true" Name="Intense Emphasis"/> |
|---|
| 345 | <w:LsdException Locked="false" Priority="31" SemiHidden="false" |
|---|
| 346 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Reference"/> |
|---|
| 347 | <w:LsdException Locked="false" Priority="32" SemiHidden="false" |
|---|
| 348 | UnhideWhenUsed="false" QFormat="true" Name="Intense Reference"/> |
|---|
| 349 | <w:LsdException Locked="false" Priority="33" SemiHidden="false" |
|---|
| 350 | UnhideWhenUsed="false" QFormat="true" Name="Book Title"/> |
|---|
| 351 | <w:LsdException Locked="false" Priority="37" Name="Bibliography"/> |
|---|
| 352 | <w:LsdException Locked="false" Priority="39" QFormat="true" Name="TOC Heading"/> |
|---|
| 353 | </w:LatentStyles> |
|---|
| 354 | </xml><![endif]--> |
|---|
| 355 | <style> |
|---|
| 356 | <!-- |
|---|
| 357 | /* Font Definitions */ |
|---|
| 358 | @font-face |
|---|
| 359 | {font-family:"Courier New"; |
|---|
| 360 | panose-1:2 7 3 9 2 2 5 2 4 4; |
|---|
| 361 | mso-font-charset:0; |
|---|
| 362 | mso-generic-font-family:auto; |
|---|
| 363 | mso-font-pitch:variable; |
|---|
| 364 | mso-font-signature:-536859905 -1073711037 9 0 511 0;} |
|---|
| 365 | @font-face |
|---|
| 366 | {font-family:Times; |
|---|
| 367 | panose-1:2 0 5 0 0 0 0 0 0 0; |
|---|
| 368 | mso-font-charset:0; |
|---|
| 369 | mso-generic-font-family:auto; |
|---|
| 370 | mso-font-pitch:variable; |
|---|
| 371 | mso-font-signature:3 0 0 0 1 0;} |
|---|
| 372 | @font-face |
|---|
| 373 | {font-family:Wingdings; |
|---|
| 374 | panose-1:2 0 5 0 0 0 0 0 0 0; |
|---|
| 375 | mso-font-charset:2; |
|---|
| 376 | mso-generic-font-family:auto; |
|---|
| 377 | mso-font-pitch:variable; |
|---|
| 378 | mso-font-signature:0 268435456 0 0 -2147483648 0;} |
|---|
| 379 | @font-face |
|---|
| 380 | {font-family:"\FF2D\FF33 \660E\671D"; |
|---|
| 381 | mso-font-charset:78; |
|---|
| 382 | mso-generic-font-family:auto; |
|---|
| 383 | mso-font-pitch:variable; |
|---|
| 384 | mso-font-signature:1 134676480 16 0 131072 0;} |
|---|
| 385 | @font-face |
|---|
| 386 | {font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 387 | mso-font-charset:78; |
|---|
| 388 | mso-generic-font-family:auto; |
|---|
| 389 | mso-font-pitch:variable; |
|---|
| 390 | mso-font-signature:1 134676480 16 0 131072 0;} |
|---|
| 391 | @font-face |
|---|
| 392 | {font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 393 | mso-font-charset:78; |
|---|
| 394 | mso-generic-font-family:auto; |
|---|
| 395 | mso-font-pitch:variable; |
|---|
| 396 | mso-font-signature:1 134676480 16 0 131072 0;} |
|---|
| 397 | @font-face |
|---|
| 398 | {font-family:Calibri; |
|---|
| 399 | panose-1:2 15 5 2 2 2 4 3 2 4; |
|---|
| 400 | mso-font-charset:0; |
|---|
| 401 | mso-generic-font-family:auto; |
|---|
| 402 | mso-font-pitch:variable; |
|---|
| 403 | mso-font-signature:-520092929 1073786111 9 0 415 0;} |
|---|
| 404 | @font-face |
|---|
| 405 | {font-family:Cambria; |
|---|
| 406 | panose-1:2 4 5 3 5 4 6 3 2 4; |
|---|
| 407 | mso-font-charset:0; |
|---|
| 408 | mso-generic-font-family:auto; |
|---|
| 409 | mso-font-pitch:variable; |
|---|
| 410 | mso-font-signature:-536870145 1073743103 0 0 415 0;} |
|---|
| 411 | @font-face |
|---|
| 412 | {font-family:"Lucida Grande"; |
|---|
| 413 | panose-1:2 11 6 0 4 5 2 2 2 4; |
|---|
| 414 | mso-font-charset:0; |
|---|
| 415 | mso-generic-font-family:auto; |
|---|
| 416 | mso-font-pitch:variable; |
|---|
| 417 | mso-font-signature:-520090897 1342218751 0 0 447 0;} |
|---|
| 418 | @font-face |
|---|
| 419 | {font-family:"Menlo Regular"; |
|---|
| 420 | panose-1:2 11 6 9 3 8 4 2 2 4; |
|---|
| 421 | mso-font-charset:0; |
|---|
| 422 | mso-generic-font-family:auto; |
|---|
| 423 | mso-font-pitch:variable; |
|---|
| 424 | mso-font-signature:-436198657 -771687941 33554472 0 479 0;} |
|---|
| 425 | /* Style Definitions */ |
|---|
| 426 | p.MsoNormal, li.MsoNormal, div.MsoNormal |
|---|
| 427 | {mso-style-unhide:no; |
|---|
| 428 | mso-style-qformat:yes; |
|---|
| 429 | mso-style-parent:""; |
|---|
| 430 | margin:0in; |
|---|
| 431 | margin-bottom:.0001pt; |
|---|
| 432 | mso-pagination:widow-orphan; |
|---|
| 433 | font-size:12.0pt; |
|---|
| 434 | font-family:Cambria; |
|---|
| 435 | mso-fareast-font-family:"\FF2D\FF33 \660E\671D"; |
|---|
| 436 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 437 | mso-fareast-language:JA;} |
|---|
| 438 | h1 |
|---|
| 439 | {mso-style-priority:9; |
|---|
| 440 | mso-style-unhide:no; |
|---|
| 441 | mso-style-qformat:yes; |
|---|
| 442 | mso-style-link:"Heading 1 Char"; |
|---|
| 443 | mso-style-next:Normal; |
|---|
| 444 | margin-top:24.0pt; |
|---|
| 445 | margin-right:0in; |
|---|
| 446 | margin-bottom:0in; |
|---|
| 447 | margin-left:0in; |
|---|
| 448 | margin-bottom:.0001pt; |
|---|
| 449 | mso-pagination:widow-orphan lines-together; |
|---|
| 450 | page-break-after:avoid; |
|---|
| 451 | mso-outline-level:1; |
|---|
| 452 | font-size:16.0pt; |
|---|
| 453 | font-family:Calibri; |
|---|
| 454 | mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 455 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 456 | mso-bidi-theme-font:minor-bidi; |
|---|
| 457 | color:#345A8A; |
|---|
| 458 | mso-font-kerning:0pt; |
|---|
| 459 | mso-fareast-language:JA; |
|---|
| 460 | font-weight:bold;} |
|---|
| 461 | h2 |
|---|
| 462 | {mso-style-noshow:yes; |
|---|
| 463 | mso-style-priority:9; |
|---|
| 464 | mso-style-qformat:yes; |
|---|
| 465 | mso-style-link:"Heading 2 Char"; |
|---|
| 466 | mso-style-next:Normal; |
|---|
| 467 | margin-top:10.0pt; |
|---|
| 468 | margin-right:0in; |
|---|
| 469 | margin-bottom:0in; |
|---|
| 470 | margin-left:0in; |
|---|
| 471 | margin-bottom:.0001pt; |
|---|
| 472 | mso-pagination:widow-orphan lines-together; |
|---|
| 473 | page-break-after:avoid; |
|---|
| 474 | mso-outline-level:2; |
|---|
| 475 | font-size:13.0pt; |
|---|
| 476 | font-family:Calibri; |
|---|
| 477 | mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 478 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 479 | mso-bidi-theme-font:minor-bidi; |
|---|
| 480 | color:#4F81BD; |
|---|
| 481 | mso-fareast-language:JA; |
|---|
| 482 | font-weight:bold;} |
|---|
| 483 | h3 |
|---|
| 484 | {mso-style-noshow:yes; |
|---|
| 485 | mso-style-priority:9; |
|---|
| 486 | mso-style-qformat:yes; |
|---|
| 487 | mso-style-link:"Heading 3 Char"; |
|---|
| 488 | mso-style-next:Normal; |
|---|
| 489 | margin-top:10.0pt; |
|---|
| 490 | margin-right:0in; |
|---|
| 491 | margin-bottom:0in; |
|---|
| 492 | margin-left:0in; |
|---|
| 493 | margin-bottom:.0001pt; |
|---|
| 494 | mso-pagination:widow-orphan lines-together; |
|---|
| 495 | page-break-after:avoid; |
|---|
| 496 | mso-outline-level:3; |
|---|
| 497 | font-size:12.0pt; |
|---|
| 498 | font-family:Calibri; |
|---|
| 499 | mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 500 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 501 | mso-bidi-theme-font:minor-bidi; |
|---|
| 502 | color:#4F81BD; |
|---|
| 503 | mso-fareast-language:JA; |
|---|
| 504 | font-weight:bold;} |
|---|
| 505 | a:link, span.MsoHyperlink |
|---|
| 506 | {mso-style-noshow:yes; |
|---|
| 507 | mso-style-priority:99; |
|---|
| 508 | color:blue; |
|---|
| 509 | mso-themecolor:hyperlink; |
|---|
| 510 | text-decoration:underline; |
|---|
| 511 | text-underline:single;} |
|---|
| 512 | a:visited, span.MsoHyperlinkFollowed |
|---|
| 513 | {mso-style-noshow:yes; |
|---|
| 514 | mso-style-priority:99; |
|---|
| 515 | color:purple; |
|---|
| 516 | mso-themecolor:followedhyperlink; |
|---|
| 517 | text-decoration:underline; |
|---|
| 518 | text-underline:single;} |
|---|
| 519 | p |
|---|
| 520 | {mso-style-noshow:yes; |
|---|
| 521 | mso-style-priority:99; |
|---|
| 522 | mso-margin-top-alt:auto; |
|---|
| 523 | margin-right:0in; |
|---|
| 524 | mso-margin-bottom-alt:auto; |
|---|
| 525 | margin-left:0in; |
|---|
| 526 | mso-pagination:widow-orphan; |
|---|
| 527 | font-size:10.0pt; |
|---|
| 528 | font-family:Times; |
|---|
| 529 | mso-fareast-font-family:"\FF2D\FF33 \660E\671D"; |
|---|
| 530 | mso-fareast-theme-font:minor-fareast; |
|---|
| 531 | mso-bidi-font-family:"Times New Roman";} |
|---|
| 532 | p.MsoAcetate, li.MsoAcetate, div.MsoAcetate |
|---|
| 533 | {mso-style-noshow:yes; |
|---|
| 534 | mso-style-priority:99; |
|---|
| 535 | mso-style-link:"Balloon Text Char"; |
|---|
| 536 | margin:0in; |
|---|
| 537 | margin-bottom:.0001pt; |
|---|
| 538 | mso-pagination:widow-orphan; |
|---|
| 539 | font-size:9.0pt; |
|---|
| 540 | font-family:"Lucida Grande"; |
|---|
| 541 | mso-fareast-font-family:"\FF2D\FF33 \660E\671D"; |
|---|
| 542 | mso-fareast-language:JA;} |
|---|
| 543 | span.Heading1Char |
|---|
| 544 | {mso-style-name:"Heading 1 Char"; |
|---|
| 545 | mso-style-priority:9; |
|---|
| 546 | mso-style-unhide:no; |
|---|
| 547 | mso-style-locked:yes; |
|---|
| 548 | mso-style-parent:""; |
|---|
| 549 | mso-style-link:"Heading 1"; |
|---|
| 550 | mso-ansi-font-size:16.0pt; |
|---|
| 551 | mso-bidi-font-size:16.0pt; |
|---|
| 552 | font-family:Calibri; |
|---|
| 553 | mso-ascii-font-family:Calibri; |
|---|
| 554 | mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 555 | mso-hansi-font-family:Calibri; |
|---|
| 556 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 557 | color:#345A8A; |
|---|
| 558 | font-weight:bold;} |
|---|
| 559 | span.Heading2Char |
|---|
| 560 | {mso-style-name:"Heading 2 Char"; |
|---|
| 561 | mso-style-noshow:yes; |
|---|
| 562 | mso-style-priority:9; |
|---|
| 563 | mso-style-unhide:no; |
|---|
| 564 | mso-style-locked:yes; |
|---|
| 565 | mso-style-parent:""; |
|---|
| 566 | mso-style-link:"Heading 2"; |
|---|
| 567 | mso-ansi-font-size:13.0pt; |
|---|
| 568 | mso-bidi-font-size:13.0pt; |
|---|
| 569 | font-family:Calibri; |
|---|
| 570 | mso-ascii-font-family:Calibri; |
|---|
| 571 | mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 572 | mso-hansi-font-family:Calibri; |
|---|
| 573 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 574 | color:#4F81BD; |
|---|
| 575 | font-weight:bold;} |
|---|
| 576 | span.Heading3Char |
|---|
| 577 | {mso-style-name:"Heading 3 Char"; |
|---|
| 578 | mso-style-noshow:yes; |
|---|
| 579 | mso-style-priority:9; |
|---|
| 580 | mso-style-unhide:no; |
|---|
| 581 | mso-style-locked:yes; |
|---|
| 582 | mso-style-parent:""; |
|---|
| 583 | mso-style-link:"Heading 3"; |
|---|
| 584 | font-family:Calibri; |
|---|
| 585 | mso-ascii-font-family:Calibri; |
|---|
| 586 | mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 587 | mso-hansi-font-family:Calibri; |
|---|
| 588 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 589 | color:#4F81BD; |
|---|
| 590 | font-weight:bold;} |
|---|
| 591 | span.BalloonTextChar |
|---|
| 592 | {mso-style-name:"Balloon Text Char"; |
|---|
| 593 | mso-style-noshow:yes; |
|---|
| 594 | mso-style-priority:99; |
|---|
| 595 | mso-style-unhide:no; |
|---|
| 596 | mso-style-locked:yes; |
|---|
| 597 | mso-style-parent:""; |
|---|
| 598 | mso-style-link:"Balloon Text"; |
|---|
| 599 | mso-ansi-font-size:9.0pt; |
|---|
| 600 | mso-bidi-font-size:9.0pt; |
|---|
| 601 | font-family:"Lucida Grande"; |
|---|
| 602 | mso-ascii-font-family:"Lucida Grande"; |
|---|
| 603 | mso-hansi-font-family:"Lucida Grande"; |
|---|
| 604 | mso-bidi-font-family:"Lucida Grande";} |
|---|
| 605 | span.SpellE |
|---|
| 606 | {mso-style-name:""; |
|---|
| 607 | mso-spl-e:yes;} |
|---|
| 608 | span.GramE |
|---|
| 609 | {mso-style-name:""; |
|---|
| 610 | mso-gram-e:yes;} |
|---|
| 611 | .MsoChpDefault |
|---|
| 612 | {mso-style-type:export-only; |
|---|
| 613 | mso-default-props:yes; |
|---|
| 614 | font-size:10.0pt; |
|---|
| 615 | mso-ansi-font-size:10.0pt; |
|---|
| 616 | mso-bidi-font-size:10.0pt; |
|---|
| 617 | font-family:Cambria; |
|---|
| 618 | mso-ascii-font-family:Cambria; |
|---|
| 619 | mso-fareast-font-family:"\FF2D\FF33 \660E\671D"; |
|---|
| 620 | mso-hansi-font-family:Cambria;} |
|---|
| 621 | @page WordSection1 |
|---|
| 622 | {size:8.5in 11.0in; |
|---|
| 623 | margin:1.0in 1.25in 1.0in 1.25in; |
|---|
| 624 | mso-header-margin:.5in; |
|---|
| 625 | mso-footer-margin:.5in; |
|---|
| 626 | mso-paper-source:0;} |
|---|
| 627 | div.WordSection1 |
|---|
| 628 | {page:WordSection1;} |
|---|
| 629 | /* List Definitions */ |
|---|
| 630 | @list l0 |
|---|
| 631 | {mso-list-id:1362169705; |
|---|
| 632 | mso-list-type:hybrid; |
|---|
| 633 | mso-list-template-ids:-537886596 67698689 67698691 67698693 67698689 67698691 67698693 67698689 67698691 67698693;} |
|---|
| 634 | @list l0:level1 |
|---|
| 635 | {mso-level-number-format:bullet; |
|---|
| 636 | mso-level-text:\F0B7; |
|---|
| 637 | mso-level-tab-stop:none; |
|---|
| 638 | mso-level-number-position:left; |
|---|
| 639 | text-indent:-.25in; |
|---|
| 640 | font-family:Symbol;} |
|---|
| 641 | @list l0:level2 |
|---|
| 642 | {mso-level-number-format:bullet; |
|---|
| 643 | mso-level-text:o; |
|---|
| 644 | mso-level-tab-stop:none; |
|---|
| 645 | mso-level-number-position:left; |
|---|
| 646 | text-indent:-.25in; |
|---|
| 647 | font-family:"Courier New"; |
|---|
| 648 | mso-bidi-font-family:"Times New Roman";} |
|---|
| 649 | @list l0:level3 |
|---|
| 650 | {mso-level-number-format:bullet; |
|---|
| 651 | mso-level-text:\F0A7; |
|---|
| 652 | mso-level-tab-stop:none; |
|---|
| 653 | mso-level-number-position:left; |
|---|
| 654 | text-indent:-.25in; |
|---|
| 655 | font-family:Wingdings;} |
|---|
| 656 | @list l0:level4 |
|---|
| 657 | {mso-level-number-format:bullet; |
|---|
| 658 | mso-level-text:\F0B7; |
|---|
| 659 | mso-level-tab-stop:none; |
|---|
| 660 | mso-level-number-position:left; |
|---|
| 661 | text-indent:-.25in; |
|---|
| 662 | font-family:Symbol;} |
|---|
| 663 | @list l0:level5 |
|---|
| 664 | {mso-level-number-format:bullet; |
|---|
| 665 | mso-level-text:o; |
|---|
| 666 | mso-level-tab-stop:none; |
|---|
| 667 | mso-level-number-position:left; |
|---|
| 668 | text-indent:-.25in; |
|---|
| 669 | font-family:"Courier New"; |
|---|
| 670 | mso-bidi-font-family:"Times New Roman";} |
|---|
| 671 | @list l0:level6 |
|---|
| 672 | {mso-level-number-format:bullet; |
|---|
| 673 | mso-level-text:\F0A7; |
|---|
| 674 | mso-level-tab-stop:none; |
|---|
| 675 | mso-level-number-position:left; |
|---|
| 676 | text-indent:-.25in; |
|---|
| 677 | font-family:Wingdings;} |
|---|
| 678 | @list l0:level7 |
|---|
| 679 | {mso-level-number-format:bullet; |
|---|
| 680 | mso-level-text:\F0B7; |
|---|
| 681 | mso-level-tab-stop:none; |
|---|
| 682 | mso-level-number-position:left; |
|---|
| 683 | text-indent:-.25in; |
|---|
| 684 | font-family:Symbol;} |
|---|
| 685 | @list l0:level8 |
|---|
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| 729 | </head> |
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| 730 | |
|---|
| 731 | <body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'> |
|---|
| 732 | |
|---|
| 733 | <div class=WordSection1> |
|---|
| 734 | |
|---|
| 735 | <h1><span style='mso-bidi-font-family:"Times New Roman"'>Determining Profile |
|---|
| 736 | Parameters from a Standard<o:p></o:p></span></h1> |
|---|
| 737 | |
|---|
| 738 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 739 | |
|---|
| 740 | <p class=MsoNormal>A video version of the first two parts of this tutorial is |
|---|
| 741 | available at <a href="https://anl.box.com/v/FindProfParamCW"><b>https://anl.box.com/v/FindProfParamCW</b></a></p> |
|---|
| 742 | |
|---|
| 743 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 744 | |
|---|
| 745 | <p class=MsoNormal><span style='font-size:14.0pt'>The goal of this exercise is |
|---|
| 746 | to determine approximate instrument profile parameters by a quick peak fit to a |
|---|
| 747 | sample with a lab diffractometer. Ideally, one should use a material or mixture |
|---|
| 748 | of materials that has peaks over the entire range where you collect data and |
|---|
| 749 | use a material(s) that have negligible sample broadening (from crystallite size |
|---|
| 750 | or <span class=SpellE>microstrain</span>). The NIST LaB<sub>6</sub> standards |
|---|
| 751 | (SRM 660, 660a and 660b) are good choices for this, as it has very little |
|---|
| 752 | sample broadening and a relatively small number of peaks over a wide angular |
|---|
| 753 | range, although it would be good to have peaks starting somewhat lower in |
|---|
| 754 | 2theta. <o:p></o:p></span></p> |
|---|
| 755 | |
|---|
| 756 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 757 | |
|---|
| 758 | <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span |
|---|
| 759 | style='font-size:14.0pt'>Note</span></b><span style='font-size:14.0pt'> that it |
|---|
| 760 | is highly recommended to collect reference data to a much higher 2theta angle |
|---|
| 761 | than here. What is done in this part serves as an example, and is sufficient |
|---|
| 762 | only if one will never collect and use data above 70 degrees (unlikely!). <o:p></o:p></span></p> |
|---|
| 763 | |
|---|
| 764 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 765 | |
|---|
| 766 | <p class=MsoNormal><span style='font-size:14.0pt'>To get started, create a new |
|---|
| 767 | project in GSAS-II, either by starting the program fresh or using <b |
|---|
| 768 | style='mso-bidi-font-weight:normal'>File/New Project</b>. <o:p></o:p></span></p> |
|---|
| 769 | |
|---|
| 770 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 771 | |
|---|
| 772 | <p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step |
|---|
| 773 | 1: Read in the Diffraction Data</span></span><span style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 774 | |
|---|
| 775 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 776 | |
|---|
| 777 | <p class=MsoNormal style='mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 3.5in 280.0pt 308.0pt 336.0pt; |
|---|
| 778 | mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use |
|---|
| 779 | <b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span |
|---|
| 780 | class=SpellE>Bruker</span> RAW file</b> to read </span><span style='font-size: |
|---|
| 781 | 14.0pt;font-family:Courier'>file </span><span style='font-size:14.0pt; |
|---|
| 782 | font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black; |
|---|
| 783 | mso-fareast-language:EN-US'>LaB6_Jan2018.raw</span><span style='font-size:14.0pt; |
|---|
| 784 | font-family:"Menlo Regular";color:black;mso-fareast-language:EN-US'> </span><span |
|---|
| 785 | style='font-size:14.0pt'>from the Tutorials <span class=SpellE>CWInstDemo</span>/data |
|---|
| 786 | directory (download from <a |
|---|
| 787 | href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>). |
|---|
| 788 | After selecting this file, answer yes to "Is this the file you want?"<o:p></o:p></span></p> |
|---|
| 789 | |
|---|
| 790 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 791 | |
|---|
| 792 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 793 | 2: Select Default Instrument Parameters<o:p></o:p></span></h3> |
|---|
| 794 | |
|---|
| 795 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 796 | |
|---|
| 797 | <p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is |
|---|
| 798 | titled, "Choose inst. <span class=SpellE>Param</span> file for |
|---|
| 799 | LaB6_Jan2018.raw Scan 1 (or Cancel for default)" since we do not have a |
|---|
| 800 | set of parameters to read, we must use a default set. <b style='mso-bidi-font-weight: |
|---|
| 801 | normal'>Press Cancel</b>.<o:p></o:p></span></p> |
|---|
| 802 | |
|---|
| 803 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 804 | |
|---|
| 805 | <p class=MsoNormal><span style='font-size:14.0pt'>This raises the default <span |
|---|
| 806 | class=SpellE>inst</span> <span class=SpellE>parms</span> dialog, as below<o:p></o:p></span></p> |
|---|
| 807 | |
|---|
| 808 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 809 | mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype id="_x0000_t75" coordsize="21600,21600" |
|---|
| 810 | o:spt="75" o:preferrelative="t" path="m@4@5l@4@11@9@11@9@5xe" filled="f" |
|---|
| 811 | stroked="f"> |
|---|
| 812 | <v:stroke joinstyle="miter"/> |
|---|
| 813 | <v:formulas> |
|---|
| 814 | <v:f eqn="if lineDrawn pixelLineWidth 0"/> |
|---|
| 815 | <v:f eqn="sum @0 1 0"/> |
|---|
| 816 | <v:f eqn="sum 0 0 @1"/> |
|---|
| 817 | <v:f eqn="prod @2 1 2"/> |
|---|
| 818 | <v:f eqn="prod @3 21600 pixelWidth"/> |
|---|
| 819 | <v:f eqn="prod @3 21600 pixelHeight"/> |
|---|
| 820 | <v:f eqn="sum @0 0 1"/> |
|---|
| 821 | <v:f eqn="prod @6 1 2"/> |
|---|
| 822 | <v:f eqn="prod @7 21600 pixelWidth"/> |
|---|
| 823 | <v:f eqn="sum @8 21600 0"/> |
|---|
| 824 | <v:f eqn="prod @7 21600 pixelHeight"/> |
|---|
| 825 | <v:f eqn="sum @10 21600 0"/> |
|---|
| 826 | </v:formulas> |
|---|
| 827 | <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> |
|---|
| 828 | <o:lock v:ext="edit" aspectratio="t"/> |
|---|
| 829 | </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1025" type="#_x0000_t75" |
|---|
| 830 | style='width:390pt;height:207pt;visibility:visible'> |
|---|
| 831 | <v:imagedata src="FindProfParamCW_files/image001.png" o:title=""/> |
|---|
| 832 | </v:shape><![endif]--><![if !vml]><img border=0 width=392 height=209 |
|---|
| 833 | src="FindProfParamCW_files/image002.png" v:shapes="Picture_x0020_1"><![endif]></span><span |
|---|
| 834 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 835 | |
|---|
| 836 | <p class=MsoNormal><span style='font-size:14.0pt'>Here, <b style='mso-bidi-font-weight: |
|---|
| 837 | normal'>choose the first option</b> for <span class=SpellE>CuKa</span> lab data |
|---|
| 838 | (which is for a standard instrument with Kalpha1 and Kalpha2 radiation) and <b |
|---|
| 839 | style='mso-bidi-font-weight:normal'>press OK</b>. A plot of the data will |
|---|
| 840 | appear as below.<o:p></o:p></span></p> |
|---|
| 841 | |
|---|
| 842 | <p class=MsoNormal><span style='font-size:14.0pt'><span |
|---|
| 843 | style="mso-spacerun:yes"> </span></span><span style='font-size:14.0pt; |
|---|
| 844 | mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2" |
|---|
| 845 | o:spid="_x0000_i1026" type="#_x0000_t75" style='width:310pt;height:229pt; |
|---|
| 846 | visibility:visible'> |
|---|
| 847 | <v:imagedata src="FindProfParamCW_files/image003.png" o:title=""/> |
|---|
| 848 | </v:shape><![endif]--><![if !vml]><img border=0 width=312 height=231 |
|---|
| 849 | src="FindProfParamCW_files/image004.png" v:shapes="Picture_x0020_2"><![endif]></span><span |
|---|
| 850 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 851 | |
|---|
| 852 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 853 | |
|---|
| 854 | <p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step |
|---|
| 855 | 3: Change Data Range</span></span><span style='font-size:14.0pt'>. <o:p></o:p></span></p> |
|---|
| 856 | |
|---|
| 857 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 858 | |
|---|
| 859 | <p class=MsoNormal><span style='font-size:14.0pt'>Note that the data begins at |
|---|
| 860 | 10 degrees, but the first peak is above 21 degrees, we can simplify the |
|---|
| 861 | background fitting by changing the data limits. <b style='mso-bidi-font-weight: |
|---|
| 862 | normal'>Click on the Limits</b> data tree item, and either change the <span |
|---|
| 863 | class=SpellE>Tmin</span> value from 10 to 20 or in the plot <b |
|---|
| 864 | style='mso-bidi-font-weight:normal'>"drag" the green line to the |
|---|
| 865 | right</b> to approximately 20 degrees. <o:p></o:p></span></p> |
|---|
| 866 | |
|---|
| 867 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 868 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3" o:spid="_x0000_i1027" |
|---|
| 869 | type="#_x0000_t75" style='width:310pt;height:222pt;visibility:visible'> |
|---|
| 870 | <v:imagedata src="FindProfParamCW_files/image005.png" o:title=""/> |
|---|
| 871 | </v:shape><![endif]--><![if !vml]><img border=0 width=312 height=224 |
|---|
| 872 | src="FindProfParamCW_files/image006.png" v:shapes="Picture_x0020_3"><![endif]></span><span |
|---|
| 873 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 874 | |
|---|
| 875 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 876 | |
|---|
| 877 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 878 | 4: Add Peaks to Fit<o:p></o:p></span></h3> |
|---|
| 879 | |
|---|
| 880 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 881 | |
|---|
| 882 | <p class=MsoNormal><span style='font-size:14.0pt'>To define peaks, <b |
|---|
| 883 | style='mso-bidi-font-weight:normal'>click on the "Peak List</b>" data |
|---|
| 884 | tree item. Note that as below, the peak list is initially empty. <o:p></o:p></span></p> |
|---|
| 885 | |
|---|
| 886 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 887 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4" o:spid="_x0000_i1028" |
|---|
| 888 | type="#_x0000_t75" style='width:370pt;height:238pt;visibility:visible'> |
|---|
| 889 | <v:imagedata src="FindProfParamCW_files/image007.png" o:title=""/> |
|---|
| 890 | </v:shape><![endif]--><![if !vml]><img border=0 width=372 height=240 |
|---|
| 891 | src="FindProfParamCW_files/image008.png" v:shapes="Picture_x0020_4"><![endif]></span><span |
|---|
| 892 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 893 | |
|---|
| 894 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 895 | |
|---|
| 896 | <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span |
|---|
| 897 | style='font-size:14.0pt'>Move</span></b><span style='font-size:14.0pt'> the |
|---|
| 898 | mouse to any of the data points close to the <b style='mso-bidi-font-weight: |
|---|
| 899 | normal'>top of the first peak and click </b>the left mouse button. A line will be |
|---|
| 900 | drawn through the peak and the position will be added to the peak table and a |
|---|
| 901 | line marking this is added to the plot, as below. <o:p></o:p></span></p> |
|---|
| 902 | |
|---|
| 903 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 904 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" o:spid="_x0000_i1029" |
|---|
| 905 | type="#_x0000_t75" style='width:319pt;height:267pt;visibility:visible'> |
|---|
| 906 | <v:imagedata src="FindProfParamCW_files/image009.png" o:title=""/> |
|---|
| 907 | </v:shape><![endif]--><![if !vml]><img border=0 width=321 height=269 |
|---|
| 908 | src="FindProfParamCW_files/image010.png" v:shapes="Picture_x0020_5"><![endif]></span><span |
|---|
| 909 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 910 | |
|---|
| 911 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 912 | |
|---|
| 913 | <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span |
|---|
| 914 | style='font-size:14.0pt'>Repeat this for all 8 peaks</span></b><span |
|---|
| 915 | style='font-size:14.0pt'> in the pattern. Note that if a peak is entered in the |
|---|
| 916 | wrong place <span class=GramE>it can be moved by "dragging" it with |
|---|
| 917 | the mouse</span>, or use a right-click to delete it. Be careful to make sure |
|---|
| 918 | two peaks are not entered in the same place by accident.<o:p></o:p></span></p> |
|---|
| 919 | |
|---|
| 920 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 921 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6" o:spid="_x0000_i1030" |
|---|
| 922 | type="#_x0000_t75" style='width:333pt;height:251pt;visibility:visible'> |
|---|
| 923 | <v:imagedata src="FindProfParamCW_files/image011.png" o:title=""/> |
|---|
| 924 | </v:shape><![endif]--><![if !vml]><img border=0 width=335 height=253 |
|---|
| 925 | src="FindProfParamCW_files/image012.png" v:shapes="Picture_x0020_6"><![endif]><o:p></o:p></span></p> |
|---|
| 926 | |
|---|
| 927 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 928 | mso-no-proof:yes'>The peak table appears as:</span><span style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 929 | |
|---|
| 930 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 931 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" o:spid="_x0000_i1031" |
|---|
| 932 | type="#_x0000_t75" style='width:523pt;height:218pt;visibility:visible'> |
|---|
| 933 | <v:imagedata src="FindProfParamCW_files/image013.png" o:title=""/> |
|---|
| 934 | </v:shape><![endif]--><![if !vml]><img border=0 width=525 height=220 |
|---|
| 935 | src="FindProfParamCW_files/image014.png" v:shapes="Picture_x0020_7"><![endif]></span><span |
|---|
| 936 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 937 | |
|---|
| 938 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 939 | |
|---|
| 940 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 941 | 5: Refine Peak Areas<o:p></o:p></span></h3> |
|---|
| 942 | |
|---|
| 943 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 944 | |
|---|
| 945 | <p class=MsoNormal><span style='font-size:14.0pt'>By default, the peak |
|---|
| 946 | intensities <span class=GramE>are flagged as to be varied</span>, but not any |
|---|
| 947 | of the other parameters. It is wise to refine them all, but we want to make |
|---|
| 948 | sure the parameters have a chance to converge one step at a time and we should |
|---|
| 949 | start with only the intensities.<span style="mso-spacerun:yes"> |
|---|
| 950 | </span>Use the <b style='mso-bidi-font-weight:normal'>Peak Fitting/<span |
|---|
| 951 | class=SpellE>Peakfit</span></b> menu item to perform a peak refinement. You |
|---|
| 952 | will be asked for a name to save the project (enter a name such as <span |
|---|
| 953 | class=SpellE>peakfit.gpx</span> and press Save). The peaks are then fit, here |
|---|
| 954 | optimizing only the intensity values. The console window shows the details of |
|---|
| 955 | the refinement:<o:p></o:p></span></p> |
|---|
| 956 | |
|---|
| 957 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 958 | |
|---|
| 959 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 960 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8" o:spid="_x0000_i1032" |
|---|
| 961 | type="#_x0000_t75" style='width:475pt;height:178pt;visibility:visible'> |
|---|
| 962 | <v:imagedata src="FindProfParamCW_files/image015.png" o:title=""/> |
|---|
| 963 | </v:shape><![endif]--><![if !vml]><img border=0 width=477 height=180 |
|---|
| 964 | src="FindProfParamCW_files/image016.png" v:shapes="Picture_x0020_8"><![endif]></span><span |
|---|
| 965 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 966 | |
|---|
| 967 | <p class=MsoNormal><span style='font-size:14.0pt'>The warning at the end is |
|---|
| 968 | because the default peak parameters describe a peak shape that is significantly |
|---|
| 969 | sharper than what is actually present for these data; the step size is actually |
|---|
| 970 | fine. This warning will later go away, but if it did not this would indicate |
|---|
| 971 | that it would be better to recollect the data with a step size decreased by a |
|---|
| 972 | factor of 3-4. <o:p></o:p></span></p> |
|---|
| 973 | |
|---|
| 974 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 975 | |
|---|
| 976 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 977 | 6: Refine peak areas and heights<o:p></o:p></span></h3> |
|---|
| 978 | |
|---|
| 979 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 980 | |
|---|
| 981 | <p class=MsoNormal><span style='font-size:14.0pt'>In the peak list window, <b |
|---|
| 982 | style='mso-bidi-font-weight:normal'>double click in the refine heading for the |
|---|
| 983 | peak position</b> <span class=GramE>flags,</span> this will bring up a dialog |
|---|
| 984 | that allows all peak positions to be varied. <o:p></o:p></span></p> |
|---|
| 985 | |
|---|
| 986 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 987 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_i1033" |
|---|
| 988 | type="#_x0000_t75" style='width:158pt;height:123pt;visibility:visible'> |
|---|
| 989 | <v:imagedata src="FindProfParamCW_files/image017.png" o:title=""/> |
|---|
| 990 | </v:shape><![endif]--><![if !vml]><img border=0 width=160 height=125 |
|---|
| 991 | src="FindProfParamCW_files/image018.png" v:shapes="Picture_x0020_9"><![endif]></span><span |
|---|
| 992 | style='font-size:14.0pt'><span style="mso-spacerun:yes"> </span><o:p></o:p></span></p> |
|---|
| 993 | |
|---|
| 994 | <p class=MsoNormal><span style='font-size:14.0pt'>Select "vary all" |
|---|
| 995 | and press OK. Now all peak positions and areas will be refined.<o:p></o:p></span></p> |
|---|
| 996 | |
|---|
| 997 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 998 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1034" |
|---|
| 999 | type="#_x0000_t75" style='width:514pt;height:217pt;visibility:visible'> |
|---|
| 1000 | <v:imagedata src="FindProfParamCW_files/image019.png" o:title=""/> |
|---|
| 1001 | </v:shape><![endif]--><![if !vml]><img border=0 width=516 height=219 |
|---|
| 1002 | src="FindProfParamCW_files/image020.png" v:shapes="Picture_x0020_10"><![endif]></span><span |
|---|
| 1003 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1004 | |
|---|
| 1005 | <p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight: |
|---|
| 1006 | normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> menu item to start |
|---|
| 1007 | peak refinement.<o:p></o:p></span></p> |
|---|
| 1008 | |
|---|
| 1009 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1010 | |
|---|
| 1011 | <p class=MsoNormal><span style='font-size:14.0pt'>The fit improves significantly, |
|---|
| 1012 | as below, but further improvements are needed. <o:p></o:p></span></p> |
|---|
| 1013 | |
|---|
| 1014 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1015 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11" o:spid="_x0000_i1035" |
|---|
| 1016 | type="#_x0000_t75" style='width:258pt;height:187pt;visibility:visible'> |
|---|
| 1017 | <v:imagedata src="FindProfParamCW_files/image021.png" o:title=""/> |
|---|
| 1018 | </v:shape><![endif]--><![if !vml]><img border=0 width=260 height=189 |
|---|
| 1019 | src="FindProfParamCW_files/image022.png" v:shapes="Picture_x0020_11"><![endif]></span><span |
|---|
| 1020 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1021 | |
|---|
| 1022 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1023 | |
|---|
| 1024 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1025 | 7: Refine peak areas, heights and widths (optional)<o:p></o:p></span></h3> |
|---|
| 1026 | |
|---|
| 1027 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1028 | |
|---|
| 1029 | <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1030 | style='font-size:14.0pt'>Double-Click</span></b><span style='font-size:14.0pt'> |
|---|
| 1031 | on the refine headings for the <b style='mso-bidi-font-weight:normal'>sigma</b> |
|---|
| 1032 | (Gaussian width) and <b style='mso-bidi-font-weight:normal'>gamma</b> |
|---|
| 1033 | (Lorentzian width) parameters so that all parameters can be refined. Use the <b |
|---|
| 1034 | style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> |
|---|
| 1035 | menu item to start peak refinement. The results in the console window are as |
|---|
| 1036 | below.<span style="mso-spacerun:yes"> </span>This is being done here just |
|---|
| 1037 | to see how the individual peaks vary before we fit them with a parametric |
|---|
| 1038 | equation. This step is not necessary, but provides a useful graphical reference |
|---|
| 1039 | to look for any anomalous peaks that one might not want to use.<span |
|---|
| 1040 | style="mso-spacerun:yes"> </span><o:p></o:p></span></p> |
|---|
| 1041 | |
|---|
| 1042 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1043 | |
|---|
| 1044 | <p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape |
|---|
| 1045 | id="_x0000_i1036" type="#_x0000_t75" style='width:6in;height:2in'> |
|---|
| 1046 | <v:imagedata src="FindProfParamCW_files/image023.png" o:title=""/> |
|---|
| 1047 | </v:shape><![endif]--><![if !vml]><img border=0 width=434 height=146 |
|---|
| 1048 | src="FindProfParamCW_files/image024.png" v:shapes="_x0000_i1036"><![endif]><o:p></o:p></span></p> |
|---|
| 1049 | |
|---|
| 1050 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1051 | |
|---|
| 1052 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1053 | 8: Add more Background terms<o:p></o:p></span></h3> |
|---|
| 1054 | |
|---|
| 1055 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1056 | |
|---|
| 1057 | <p class=MsoNormal><span style='font-size:14.0pt'>Use the zoom feature |
|---|
| 1058 | (magnifying glass) to draw a box around the low intensity data<o:p></o:p></span></p> |
|---|
| 1059 | |
|---|
| 1060 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1061 | |
|---|
| 1062 | <p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape |
|---|
| 1063 | id="_x0000_i1037" type="#_x0000_t75" style='width:441pt;height:180pt'> |
|---|
| 1064 | <v:imagedata src="FindProfParamCW_files/image025.png" o:title="fig"/> |
|---|
| 1065 | </v:shape><![endif]--><![if !vml]><img border=0 width=443 height=182 |
|---|
| 1066 | src="FindProfParamCW_files/image026.png" v:shapes="_x0000_i1037"><![endif]><o:p></o:p></span></p> |
|---|
| 1067 | |
|---|
| 1068 | <p class=MsoNormal><span style='font-size:14.0pt'>Looking at the plot (see |
|---|
| 1069 | below<span class=GramE>),</span> makes it clear that the background is not well |
|---|
| 1070 | fit. Adding more background terms will fix this. <o:p></o:p></span></p> |
|---|
| 1071 | |
|---|
| 1072 | <p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape |
|---|
| 1073 | id="_x0000_i1038" type="#_x0000_t75" style='width:431pt;height:324pt'> |
|---|
| 1074 | <v:imagedata src="FindProfParamCW_files/image027.png" o:title=""/> |
|---|
| 1075 | </v:shape><![endif]--><![if !vml]><img border=0 width=433 height=326 |
|---|
| 1076 | src="FindProfParamCW_files/image028.png" v:shapes="_x0000_i1038"><![endif]><o:p></o:p></span></p> |
|---|
| 1077 | |
|---|
| 1078 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1079 | |
|---|
| 1080 | <p class=MsoNormal><span style='font-size:14.0pt'>Select the <b |
|---|
| 1081 | style='mso-bidi-font-weight:normal'>Background</b> tree item and change the <b |
|---|
| 1082 | style='mso-bidi-font-weight:normal'>number of coefficients to 6</b>, as shown |
|---|
| 1083 | below. <o:p></o:p></span></p> |
|---|
| 1084 | |
|---|
| 1085 | <p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape |
|---|
| 1086 | id="_x0000_i1039" type="#_x0000_t75" style='width:553pt;height:231pt'> |
|---|
| 1087 | <v:imagedata src="FindProfParamCW_files/image029.png" o:title=""/> |
|---|
| 1088 | </v:shape><![endif]--><![if !vml]><img border=0 width=555 height=233 |
|---|
| 1089 | src="FindProfParamCW_files/image030.png" v:shapes="_x0000_i1039"><![endif]><o:p></o:p></span></p> |
|---|
| 1090 | |
|---|
| 1091 | <p class=MsoNormal><span style='font-size:14.0pt'>Then return to the <b |
|---|
| 1092 | style='mso-bidi-font-weight:normal'>Peak List</b> data tree item and use the <b |
|---|
| 1093 | style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> |
|---|
| 1094 | menu item to perform a peak refinement. At this point it is instructive to |
|---|
| 1095 | click on the <b style='mso-bidi-font-weight:normal'>Instrument Parameters</b> |
|---|
| 1096 | data tree item to see a plot of peak widths:<o:p></o:p></span></p> |
|---|
| 1097 | |
|---|
| 1098 | <p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape |
|---|
| 1099 | id="_x0000_i1040" type="#_x0000_t75" style='width:457pt;height:374pt'> |
|---|
| 1100 | <v:imagedata src="FindProfParamCW_files/image031.png" o:title=""/> |
|---|
| 1101 | </v:shape><![endif]--><![if !vml]><img border=0 width=459 height=376 |
|---|
| 1102 | src="FindProfParamCW_files/image032.png" v:shapes="_x0000_i1040"><![endif]><o:p></o:p></span></p> |
|---|
| 1103 | |
|---|
| 1104 | <p class=MsoNormal><span style='font-size:14.0pt'>Note that the solid curves |
|---|
| 1105 | here are plots of the profile coefficients from the default instrument |
|---|
| 1106 | parameters (which are unimportant here), but the fits for the individual peaks |
|---|
| 1107 | are shown (in units of Q/delta-Q <span class=SpellE>vs</span> Q), with |
|---|
| 1108 | Lorentzian widths (gamma) in green, Gaussian widths (sigma) in red and their |
|---|
| 1109 | convolution (total broadening) in blue. <o:p></o:p></span></p> |
|---|
| 1110 | |
|---|
| 1111 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1112 | |
|---|
| 1113 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1114 | 9: Refine Profile Parameters<o:p></o:p></span></h3> |
|---|
| 1115 | |
|---|
| 1116 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1117 | |
|---|
| 1118 | <p class=MsoNormal><span style='font-size:14.0pt'>Now, select the profile terms |
|---|
| 1119 | to be <b style='mso-bidi-font-weight:normal'>refine</b>d. Use <b |
|---|
| 1120 | style='mso-bidi-font-weight:normal'>Gaussian U, V, & W and Lorentzian X |
|---|
| 1121 | & Y</b> (note that Z, which provides constant broadening, independent of Q, |
|---|
| 1122 | is provided as an option, but is rarely if ever needed.)<o:p></o:p></span></p> |
|---|
| 1123 | |
|---|
| 1124 | <p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape |
|---|
| 1125 | id="_x0000_i1041" type="#_x0000_t75" style='width:505pt;height:263pt'> |
|---|
| 1126 | <v:imagedata src="FindProfParamCW_files/image033.png" o:title=""/> |
|---|
| 1127 | </v:shape><![endif]--><![if !vml]><img border=0 width=507 height=265 |
|---|
| 1128 | src="FindProfParamCW_files/image034.png" v:shapes="_x0000_i1041"><![endif]><o:p></o:p></span></p> |
|---|
| 1129 | |
|---|
| 1130 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1131 | |
|---|
| 1132 | <p class=MsoNormal><span style='font-size:14.0pt'>Note that these U, V & W |
|---|
| 1133 | values will be used to set the Gaussian peak widths for those peaks where sigma |
|---|
| 1134 | is not being refined and likewise X, Y & Z will be used to determine the Lorentzian |
|---|
| 1135 | widths where gamma is not refined for that peak. If we had any peaks that were |
|---|
| 1136 | not consistent with the width of the others, we might choose to continue to |
|---|
| 1137 | refine their individual profile terms (sigma & gamma), if that is done the |
|---|
| 1138 | peaks varied individually would be excluded from the U, V, W, X & Y |
|---|
| 1139 | refinements. Here we will refine U, V, W, X & Y against all peaks. To do |
|---|
| 1140 | this, select the <b style='mso-bidi-font-weight:normal'>Peak List data</b> tree |
|---|
| 1141 | item and <b style='mso-bidi-font-weight:normal'>remove refinement of sigma |
|---|
| 1142 | & gamma</b> for all peaks by double-clicking on the refine column headers |
|---|
| 1143 | for each and select "N – vary none" so that the table appears |
|---|
| 1144 | as below:<o:p></o:p></span></p> |
|---|
| 1145 | |
|---|
| 1146 | <p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape |
|---|
| 1147 | id="_x0000_i1042" type="#_x0000_t75" style='width:533pt;height:207pt'> |
|---|
| 1148 | <v:imagedata src="FindProfParamCW_files/image035.png" o:title=""/> |
|---|
| 1149 | </v:shape><![endif]--><![if !vml]><img border=0 width=535 height=209 |
|---|
| 1150 | src="FindProfParamCW_files/image036.png" v:shapes="_x0000_i1042"><![endif]><o:p></o:p></span></p> |
|---|
| 1151 | |
|---|
| 1152 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1153 | |
|---|
| 1154 | <p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight: |
|---|
| 1155 | normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b> menu item to perform |
|---|
| 1156 | a peak refinement optimizing U, V, W, <span class=GramE>X</span> & Y:<o:p></o:p></span></p> |
|---|
| 1157 | |
|---|
| 1158 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1159 | |
|---|
| 1160 | <p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape |
|---|
| 1161 | id="_x0000_i1043" type="#_x0000_t75" style='width:510pt;height:198pt'> |
|---|
| 1162 | <v:imagedata src="FindProfParamCW_files/image037.png" o:title=""/> |
|---|
| 1163 | </v:shape><![endif]--><![if !vml]><img border=0 width=512 height=200 |
|---|
| 1164 | src="FindProfParamCW_files/image038.png" v:shapes="_x0000_i1043"><![endif]><o:p></o:p></span></p> |
|---|
| 1165 | |
|---|
| 1166 | <p class=MsoNormal><span style='font-size:14.0pt'>Note that the sigma and gamma |
|---|
| 1167 | values are now computed from U, V, & W and X & Y, respectively. The |
|---|
| 1168 | difference curve shows very small deviations.<o:p></o:p></span></p> |
|---|
| 1169 | |
|---|
| 1170 | <p class=MsoNormal><span style='font-size:14.0pt'><span |
|---|
| 1171 | style="mso-spacerun:yes"> </span><!--[if gte vml 1]><v:shape id="_x0000_i1044" |
|---|
| 1172 | type="#_x0000_t75" style='width:460pt;height:323pt'> |
|---|
| 1173 | <v:imagedata src="FindProfParamCW_files/image039.png" o:title=""/> |
|---|
| 1174 | </v:shape><![endif]--><![if !vml]><img border=0 width=462 height=325 |
|---|
| 1175 | src="FindProfParamCW_files/image040.png" v:shapes="_x0000_i1044"><![endif]><o:p></o:p></span></p> |
|---|
| 1176 | |
|---|
| 1177 | <p class=MsoNormal><span style='font-size:14.0pt'>Note that the background is |
|---|
| 1178 | also quite well fit now. <o:p></o:p></span></p> |
|---|
| 1179 | |
|---|
| 1180 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1181 | 10: Save the Profile Parameters<o:p></o:p></span></h3> |
|---|
| 1182 | |
|---|
| 1183 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1184 | |
|---|
| 1185 | <p class=MsoNormal><span style='font-size:14.0pt'>So that we can use these |
|---|
| 1186 | profile terms as the starting point for a future refinement, <b |
|---|
| 1187 | style='mso-bidi-font-weight:normal'>save the profile terms</b> to a file by |
|---|
| 1188 | clicking on the <b style='mso-bidi-font-weight:normal'>Instrumental Parameters</b> |
|---|
| 1189 | data tree item and use the <b style='mso-bidi-font-weight:normal'>Operations/Save |
|---|
| 1190 | Profile</b> menu command. Give the file a name that will be helpful for future |
|---|
| 1191 | use (<<span class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i |
|---|
| 1192 | style='mso-bidi-font-style:normal'>></i>20-70deg.instparm might be good) and |
|---|
| 1193 | put this file in the directory(s) where you will keep your data files. <o:p></o:p></span></p> |
|---|
| 1194 | |
|---|
| 1195 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1196 | |
|---|
| 1197 | <p class=MsoNormal><span style='font-size:14.0pt'>Clicking on the Instrument |
|---|
| 1198 | Parameters data tree item will show the peak widths from U, V, W, X & Y, |
|---|
| 1199 | and also the individual peak widths generated from those values (not very |
|---|
| 1200 | useful). For a more useful plot we refining the individual peak widths |
|---|
| 1201 | independently again, as shown in the next section. <o:p></o:p></span></p> |
|---|
| 1202 | |
|---|
| 1203 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1204 | 11: Plot Profile Parameters with Individual Peak Widths (optional)<o:p></o:p></span></h3> |
|---|
| 1205 | |
|---|
| 1206 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1207 | |
|---|
| 1208 | <p class=MsoNormal><span style='font-size:14.0pt'>First we <b style='mso-bidi-font-weight: |
|---|
| 1209 | normal'>stop refining U, V, W, <span class=GramE>X</span> & Y</b> by |
|---|
| 1210 | clicking on <b style='mso-bidi-font-weight:normal'>Instrumental Parameters</b> |
|---|
| 1211 | data tree item and turning the refinement flags off. <o:p></o:p></span></p> |
|---|
| 1212 | |
|---|
| 1213 | <p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape |
|---|
| 1214 | id="_x0000_i1045" type="#_x0000_t75" style='width:393pt;height:254pt'> |
|---|
| 1215 | <v:imagedata src="FindProfParamCW_files/image041.png" o:title=""/> |
|---|
| 1216 | </v:shape><![endif]--><![if !vml]><img border=0 width=395 height=256 |
|---|
| 1217 | src="FindProfParamCW_files/image042.png" v:shapes="_x0000_i1045"><![endif]><o:p></o:p></span></p> |
|---|
| 1218 | |
|---|
| 1219 | <p class=MsoNormal><span style='font-size:14.0pt'>In the <b style='mso-bidi-font-weight: |
|---|
| 1220 | normal'>Peak List</b> data tree item, turn on<b style='mso-bidi-font-weight: |
|---|
| 1221 | normal'> refine</b>ment of<b style='mso-bidi-font-weight:normal'> all |
|---|
| 1222 | individual peak widths</b> (as we did in Step 7)<o:p></o:p></span></p> |
|---|
| 1223 | |
|---|
| 1224 | <p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape |
|---|
| 1225 | id="_x0000_i1046" type="#_x0000_t75" style='width:545pt;height:195pt'> |
|---|
| 1226 | <v:imagedata src="FindProfParamCW_files/image043.png" o:title=""/> |
|---|
| 1227 | </v:shape><![endif]--><![if !vml]><img border=0 width=547 height=197 |
|---|
| 1228 | src="FindProfParamCW_files/image044.png" v:shapes="_x0000_i1046"><![endif]><o:p></o:p></span></p> |
|---|
| 1229 | |
|---|
| 1230 | <p class=MsoNormal><span class=GramE><span style='font-size:14.0pt'>and</span></span><span |
|---|
| 1231 | style='font-size:14.0pt'> use the <b style='mso-bidi-font-weight:normal'>Peak |
|---|
| 1232 | Fitting/<span class=SpellE>Peakfit</span></b> menu item to perform a peak |
|---|
| 1233 | refinement optimizing individual peak widths, as before. Returning to the <b |
|---|
| 1234 | style='mso-bidi-font-weight:normal'>Instrumental Parameters</b> data tree item |
|---|
| 1235 | provides this plot:<o:p></o:p></span></p> |
|---|
| 1236 | |
|---|
| 1237 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1238 | |
|---|
| 1239 | <p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape |
|---|
| 1240 | id="_x0000_i1047" type="#_x0000_t75" style='width:537pt;height:426pt'> |
|---|
| 1241 | <v:imagedata src="FindProfParamCW_files/image045.png" o:title=""/> |
|---|
| 1242 | </v:shape><![endif]--><![if !vml]><img border=0 width=539 height=428 |
|---|
| 1243 | src="FindProfParamCW_files/image046.png" v:shapes="_x0000_i1047"><![endif]><o:p></o:p></span></p> |
|---|
| 1244 | |
|---|
| 1245 | <p class=MsoNormal><span style='font-size:14.0pt'>The displayed lines and |
|---|
| 1246 | points are as follows, where Lorentzian widths are shown in green, Gaussian |
|---|
| 1247 | widths are in red and their convolution (total broadening) is shown in blue: <o:p></o:p></span></p> |
|---|
| 1248 | |
|---|
| 1249 | <p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span |
|---|
| 1250 | style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol; |
|---|
| 1251 | mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span |
|---|
| 1252 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b |
|---|
| 1253 | style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Solid curves</span></b><span |
|---|
| 1254 | style='font-size:14.0pt'>: profile terms from original instrument parameter |
|---|
| 1255 | file (here the <span class=SpellE>CuKa</span> lab data defaults). Note since X, |
|---|
| 1256 | Y & Z are zero, there is only Gaussian broadening and the total broadening |
|---|
| 1257 | is exactly the same as the Gaussian so the blue curve hides the red one. <o:p></o:p></span></p> |
|---|
| 1258 | |
|---|
| 1259 | <p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span |
|---|
| 1260 | style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol; |
|---|
| 1261 | mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span |
|---|
| 1262 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b |
|---|
| 1263 | style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Dashed |
|---|
| 1264 | curves:</span></b><span style='font-size:14.0pt'> <span class=GramE>these |
|---|
| 1265 | values are generated by U, V & W and X, Y & Z. Note that the broadening |
|---|
| 1266 | from this instrument is significantly greater than the default</span> values. <o:p></o:p></span></p> |
|---|
| 1267 | |
|---|
| 1268 | <p class=MsoNormal style='margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span |
|---|
| 1269 | style='font-size:14.0pt;font-family:Symbol;mso-fareast-font-family:Symbol; |
|---|
| 1270 | mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span |
|---|
| 1271 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b |
|---|
| 1272 | style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Plus signs |
|---|
| 1273 | (points):</span></b><span style='font-size:14.0pt'> these are the widths for |
|---|
| 1274 | the individual reflections unconstrained. Note that they agree well with the |
|---|
| 1275 | fitted curves (dashed lines).<span style="mso-spacerun:yes"> </span><o:p></o:p></span></p> |
|---|
| 1276 | |
|---|
| 1277 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1278 | |
|---|
| 1279 | <p class=MsoNormal><i style='mso-bidi-font-style:normal'><span |
|---|
| 1280 | style='font-size:14.0pt'>These profile terms are more than adequate for most |
|---|
| 1281 | structural fitting problems, but it should be noted that these values are not sufficient |
|---|
| 1282 | to obtain quantitative measurements of <span class=SpellE>microstrain</span> |
|---|
| 1283 | and/or crystallite size. To obtain even better terms the instrument profile is |
|---|
| 1284 | best determined by a Rietveld fit for (with a standard where <span |
|---|
| 1285 | class=SpellE>microstrain</span> and size are known to be negligible or at least |
|---|
| 1286 | have certified values) Those certified values should be set as input values and |
|---|
| 1287 | not refined to allow U, V, W, X, and Y to be further refined. Ideally, in |
|---|
| 1288 | addition to higher angle data, the sample would also have lower angle peaks and |
|---|
| 1289 | SH/L can also be refined. <o:p></o:p></span></i></p> |
|---|
| 1290 | |
|---|
| 1291 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1292 | |
|---|
| 1293 | <h1>Part 2: Test the Profile Parameters</h1> |
|---|
| 1294 | |
|---|
| 1295 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1296 | |
|---|
| 1297 | <p class=MsoNormal><span style='font-size:14.0pt'>The obvious question will be |
|---|
| 1298 | how well do these parameters fit the data? To test this, we can start a new |
|---|
| 1299 | refinement using these parameters and see how well they do. <o:p></o:p></span></p> |
|---|
| 1300 | |
|---|
| 1301 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1302 | |
|---|
| 1303 | <p class=MsoNormal><span class=Heading3Char><span style='font-size:14.0pt'>Step |
|---|
| 1304 | 2.1: Read in the Diffraction Data</span></span><span style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1305 | |
|---|
| 1306 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1307 | |
|---|
| 1308 | <p class=MsoNormal style='mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 3.5in 280.0pt 308.0pt 336.0pt; |
|---|
| 1309 | mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use |
|---|
| 1310 | File/New Project to create an empty project. You can say <span class=GramE>Yes</span> |
|---|
| 1311 | to the prompt to save the current project (No would not hurt.) As before, <span |
|---|
| 1312 | class=GramE>use <b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span |
|---|
| 1313 | class=SpellE>Bruker</span> RAW file</b> to read <span style='font-family:Courier'>file</span></span></span><span |
|---|
| 1314 | style='font-size:14.0pt;font-family:Courier'> </span><span style='font-size: |
|---|
| 1315 | 14.0pt;font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black; |
|---|
| 1316 | mso-fareast-language:EN-US'>LaB6_Jan2018.raw</span><span style='font-size:14.0pt; |
|---|
| 1317 | font-family:"Menlo Regular";color:black;mso-fareast-language:EN-US'> </span><span |
|---|
| 1318 | style='font-size:14.0pt'>from the Tutorials <span class=SpellE>CWInstDemo</span>/data |
|---|
| 1319 | directory (downloaded already from <a |
|---|
| 1320 | href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>). |
|---|
| 1321 | After selecting this file, answer yes to "Is this the file you want?"<o:p></o:p></span></p> |
|---|
| 1322 | |
|---|
| 1323 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1324 | |
|---|
| 1325 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1326 | 2.2: Select New Instrument Parameters<o:p></o:p></span></h3> |
|---|
| 1327 | |
|---|
| 1328 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1329 | |
|---|
| 1330 | <p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is |
|---|
| 1331 | titled, "Choose inst. <span class=SpellE>Param</span> file for |
|---|
| 1332 | LaB6_Jan2018.raw Scan 1 unlike before, we do have profile terms to read, from |
|---|
| 1333 | the file created in Step 10, above. Select the file written before (such as |
|---|
| 1334 | <<span class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i |
|---|
| 1335 | style='mso-bidi-font-style:normal'>></i>20-<span class=GramE>70deg.instparm |
|---|
| 1336 | )</span> and <b style='mso-bidi-font-weight:normal'>press OK</b>.<span |
|---|
| 1337 | style="mso-spacerun:yes"> </span>Note that you may need to change the |
|---|
| 1338 | file filter to see files of <span class=GramE>type .<span class=SpellE>instparm</span></span>. |
|---|
| 1339 | <o:p></o:p></span></p> |
|---|
| 1340 | |
|---|
| 1341 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1342 | |
|---|
| 1343 | <p class=MsoNormal><span style='font-size:14.0pt'>At present, the instrument |
|---|
| 1344 | type is not saved, so go to the Sample Parameters data tree item for the new |
|---|
| 1345 | histogram and change the <b style='mso-bidi-font-weight:normal'>Diffractometer |
|---|
| 1346 | type</b> from Debye-<span class=SpellE>Scherrer</span> <b style='mso-bidi-font-weight: |
|---|
| 1347 | normal'>to Bragg-Brentano</b>.<o:p></o:p></span></p> |
|---|
| 1348 | |
|---|
| 1349 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1350 | |
|---|
| 1351 | <p class=MsoNormal><span style='font-size:14.0pt'>(<span class=GramE>before</span>)<o:p></o:p></span></p> |
|---|
| 1352 | |
|---|
| 1353 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1354 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_24" o:spid="_x0000_i1048" |
|---|
| 1355 | type="#_x0000_t75" style='width:377pt;height:183pt;visibility:visible; |
|---|
| 1356 | mso-wrap-style:square'> |
|---|
| 1357 | <v:imagedata src="FindProfParamCW_files/image047.png" o:title=""/> |
|---|
| 1358 | </v:shape><![endif]--><![if !vml]><img border=0 width=379 height=185 |
|---|
| 1359 | src="FindProfParamCW_files/image048.png" v:shapes="Picture_x0020_24"><![endif]></span><span |
|---|
| 1360 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1361 | |
|---|
| 1362 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1363 | |
|---|
| 1364 | <p class=MsoNormal><span style='font-size:14.0pt'>(<span class=GramE>after</span>)<o:p></o:p></span></p> |
|---|
| 1365 | |
|---|
| 1366 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1367 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1049" |
|---|
| 1368 | type="#_x0000_t75" style='width:372pt;height:83pt;visibility:visible; |
|---|
| 1369 | mso-wrap-style:square'> |
|---|
| 1370 | <v:imagedata src="FindProfParamCW_files/image049.png" o:title=""/> |
|---|
| 1371 | </v:shape><![endif]--><![if !vml]><img border=0 width=374 height=85 |
|---|
| 1372 | src="FindProfParamCW_files/image050.png" v:shapes="Picture_x0020_25"><![endif]></span><span |
|---|
| 1373 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1374 | |
|---|
| 1375 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1376 | 2.3: Add Phase<o:p></o:p></span></h3> |
|---|
| 1377 | |
|---|
| 1378 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1379 | |
|---|
| 1380 | <p class=MsoNormal><span style='font-size:14.0pt'>We will add a phase for <span |
|---|
| 1381 | class=GramE>LaB6,</span> since this is a simple material we will input this by |
|---|
| 1382 | hand rather than trying to import it. <b style='mso-bidi-font-weight:normal'>Use |
|---|
| 1383 | Data/Add new phase</b> to create a new phase. <b style='mso-bidi-font-weight: |
|---|
| 1384 | normal'>Enter any name</b> you choose, though LaB6 is a good choice and <b |
|---|
| 1385 | style='mso-bidi-font-weight:normal'>press OK</b>. <o:p></o:p></span></p> |
|---|
| 1386 | |
|---|
| 1387 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1388 | |
|---|
| 1389 | <p class=MsoNormal><span style='font-size:14.0pt'>The symmetry and cell need to |
|---|
| 1390 | be edited on the new phase's General tab. <b style='mso-bidi-font-weight:normal'>Click |
|---|
| 1391 | on the Space Group Button</b> (which defaults to P1) and <b style='mso-bidi-font-weight: |
|---|
| 1392 | normal'>enter P m -3 m</b> (note use of spaces to separate symmetry axes |
|---|
| 1393 | – though in this case since this is a standard setting, omitting the |
|---|
| 1394 | spaces works too. <span class=GramE>The space group symmetry information is |
|---|
| 1395 | displayed</span>, <span class=GramE><b style='mso-bidi-font-weight:normal'>click |
|---|
| 1396 | OK</b></span>. <o:p></o:p></span></p> |
|---|
| 1397 | |
|---|
| 1398 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1399 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_26" o:spid="_x0000_i1050" |
|---|
| 1400 | type="#_x0000_t75" style='width:191pt;height:246pt;visibility:visible; |
|---|
| 1401 | mso-wrap-style:square'> |
|---|
| 1402 | <v:imagedata src="FindProfParamCW_files/image051.png" o:title=""/> |
|---|
| 1403 | </v:shape><![endif]--><![if !vml]><img border=0 width=193 height=248 |
|---|
| 1404 | src="FindProfParamCW_files/image052.png" v:shapes="Picture_x0020_26"><![endif]></span><span |
|---|
| 1405 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1406 | |
|---|
| 1407 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1408 | |
|---|
| 1409 | <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1410 | style='font-size:14.0pt'>Change the lattice constant</span></b><span |
|---|
| 1411 | style='font-size:14.0pt'> (<i style='mso-bidi-font-style:normal'>a</i>) from |
|---|
| 1412 | 1.0 to <b style='mso-bidi-font-weight:normal'>4.15689</b> A. (The value for SRM |
|---|
| 1413 | 660b)<o:p></o:p></span></p> |
|---|
| 1414 | |
|---|
| 1415 | <p class=MsoNormal><span style="mso-spacerun:yes"> </span><span |
|---|
| 1416 | style='font-size:14.0pt;mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1417 | id="Picture_x0020_38" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in; |
|---|
| 1418 | height:135pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1419 | <v:imagedata src="FindProfParamCW_files/image053.png" o:title=""/> |
|---|
| 1420 | </v:shape><![endif]--><![if !vml]><img border=0 width=362 height=137 |
|---|
| 1421 | src="FindProfParamCW_files/image054.png" v:shapes="Picture_x0020_38"><![endif]></span><span |
|---|
| 1422 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1423 | |
|---|
| 1424 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1425 | |
|---|
| 1426 | <p class=MsoNormal><span style='font-size:14.0pt'>Finally add atoms to the |
|---|
| 1427 | phase by <b style='mso-bidi-font-weight:normal'>clicking on the Atoms</b> <b |
|---|
| 1428 | style='mso-bidi-font-weight:normal'>tab</b>. Use the <b style='mso-bidi-font-weight: |
|---|
| 1429 | normal'>Edit Atoms/Append atom</b> menu item to insert an atom. A new atom is |
|---|
| 1430 | included in the table.<o:p></o:p></span></p> |
|---|
| 1431 | |
|---|
| 1432 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1433 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29" o:spid="_x0000_i1052" |
|---|
| 1434 | type="#_x0000_t75" style='width:505pt;height:71pt;visibility:visible; |
|---|
| 1435 | mso-wrap-style:square'> |
|---|
| 1436 | <v:imagedata src="FindProfParamCW_files/image055.png" o:title=""/> |
|---|
| 1437 | </v:shape><![endif]--><![if !vml]><img border=0 width=507 height=73 |
|---|
| 1438 | src="FindProfParamCW_files/image056.png" v:shapes="Picture_x0020_29"><![endif]></span><span |
|---|
| 1439 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1440 | |
|---|
| 1441 | <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1442 | style='font-size:14.0pt'>Double-Click</span></b><span style='font-size:14.0pt'> |
|---|
| 1443 | on the <b style='mso-bidi-font-weight:normal'>Type</b> value (H) and which |
|---|
| 1444 | opens a periodic table window. Click on the <b style='mso-bidi-font-weight: |
|---|
| 1445 | normal'>arrow next to La</b> to bring up a menu of the defined valences<o:p></o:p></span></p> |
|---|
| 1446 | |
|---|
| 1447 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1448 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_30" o:spid="_x0000_i1053" |
|---|
| 1449 | type="#_x0000_t75" style='width:94pt;height:106pt;visibility:visible; |
|---|
| 1450 | mso-wrap-style:square'> |
|---|
| 1451 | <v:imagedata src="FindProfParamCW_files/image057.png" o:title=""/> |
|---|
| 1452 | </v:shape><![endif]--><![if !vml]><img border=0 width=96 height=108 |
|---|
| 1453 | src="FindProfParamCW_files/image058.png" v:shapes="Picture_x0020_30"><![endif]></span><span |
|---|
| 1454 | style='font-size:14.0pt'><span style="mso-spacerun:yes"> </span><o:p></o:p></span></p> |
|---|
| 1455 | |
|---|
| 1456 | <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1457 | style='font-size:14.0pt'>Select La</span></b><span style='font-size:14.0pt'> |
|---|
| 1458 | (neutral atoms are usually preferred) from that pull-down and the period table |
|---|
| 1459 | window closes. This atom is located at position 0,0,0 so no further editing is |
|---|
| 1460 | needed. For completeness add the second by using the <b style='mso-bidi-font-weight: |
|---|
| 1461 | normal'>Edit Atoms/Append atom</b> menu item again. <span class=GramE>to</span> |
|---|
| 1462 | insert an atom. For the second atom, change the type to boron by <b |
|---|
| 1463 | style='mso-bidi-font-weight:normal'>Double-Clicking</b> on the <b |
|---|
| 1464 | style='mso-bidi-font-weight:normal'>Type</b> value (H) and selecting B (the |
|---|
| 1465 | only choice) from the pull-down. The coordinates for this atom are |
|---|
| 1466 | 0.1975,0.5,0.5 so the x, y and z values must be edited.<o:p></o:p></span></p> |
|---|
| 1467 | |
|---|
| 1468 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1469 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31" o:spid="_x0000_i1054" |
|---|
| 1470 | type="#_x0000_t75" style='width:513pt;height:56pt;visibility:visible; |
|---|
| 1471 | mso-wrap-style:square'> |
|---|
| 1472 | <v:imagedata src="FindProfParamCW_files/image059.png" o:title=""/> |
|---|
| 1473 | </v:shape><![endif]--><![if !vml]><img border=0 width=515 height=58 |
|---|
| 1474 | src="FindProfParamCW_files/image060.png" v:shapes="Picture_x0020_31"><![endif]></span><span |
|---|
| 1475 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1476 | |
|---|
| 1477 | <p class=MsoNormal><span style='font-size:14.0pt'>Note that the site |
|---|
| 1478 | multiplicities indicate that the stoichiometry is La<sub>1</sub>B<sub>6</sub>, |
|---|
| 1479 | as is expected.<o:p></o:p></span></p> |
|---|
| 1480 | |
|---|
| 1481 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1482 | |
|---|
| 1483 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1484 | 2.4: Link Histogram and Phase<o:p></o:p></span></h3> |
|---|
| 1485 | |
|---|
| 1486 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1487 | |
|---|
| 1488 | <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1489 | style='font-size:14.0pt'>Click</span></b><span style='font-size:14.0pt'> on the |
|---|
| 1490 | <b style='mso-bidi-font-weight:normal'>Data tab</b> for the phase. Note that |
|---|
| 1491 | there are no associated histograms:<o:p></o:p></span></p> |
|---|
| 1492 | |
|---|
| 1493 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1494 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_35" o:spid="_x0000_i1055" |
|---|
| 1495 | type="#_x0000_t75" style='width:626pt;height:125pt;visibility:visible; |
|---|
| 1496 | mso-wrap-style:square'> |
|---|
| 1497 | <v:imagedata src="FindProfParamCW_files/image061.png" o:title=""/> |
|---|
| 1498 | </v:shape><![endif]--><![if !vml]><img border=0 width=628 height=127 |
|---|
| 1499 | src="FindProfParamCW_files/image062.png" v:shapes="Picture_x0020_35"><![endif]></span><span |
|---|
| 1500 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1501 | |
|---|
| 1502 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1503 | |
|---|
| 1504 | <p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight: |
|---|
| 1505 | normal'>Edit Phase/Add Powder Histogram</b> menu command. <b style='mso-bidi-font-weight: |
|---|
| 1506 | normal'>Select</b> the one histogram and <b style='mso-bidi-font-weight:normal'>press |
|---|
| 1507 | OK</b>.<span style="mso-spacerun:yes"> </span><o:p></o:p></span></p> |
|---|
| 1508 | |
|---|
| 1509 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1510 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_36" o:spid="_x0000_i1056" |
|---|
| 1511 | type="#_x0000_t75" style='width:250pt;height:190pt;visibility:visible; |
|---|
| 1512 | mso-wrap-style:square'> |
|---|
| 1513 | <v:imagedata src="FindProfParamCW_files/image063.png" o:title=""/> |
|---|
| 1514 | </v:shape><![endif]--><![if !vml]><img border=0 width=252 height=192 |
|---|
| 1515 | src="FindProfParamCW_files/image064.png" v:shapes="Picture_x0020_36"><![endif]></span><span |
|---|
| 1516 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1517 | |
|---|
| 1518 | <p class=MsoNormal><span style='font-size:14.0pt'>Nothing needs to be changed |
|---|
| 1519 | of the new parameters added here:<o:p></o:p></span></p> |
|---|
| 1520 | |
|---|
| 1521 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1522 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_37" o:spid="_x0000_i1057" |
|---|
| 1523 | type="#_x0000_t75" style='width:490pt;height:268pt;visibility:visible; |
|---|
| 1524 | mso-wrap-style:square'> |
|---|
| 1525 | <v:imagedata src="FindProfParamCW_files/image065.png" o:title=""/> |
|---|
| 1526 | </v:shape><![endif]--><![if !vml]><img border=0 width=492 height=270 |
|---|
| 1527 | src="FindProfParamCW_files/image066.png" v:shapes="Picture_x0020_37"><![endif]></span><span |
|---|
| 1528 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1529 | |
|---|
| 1530 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1531 | |
|---|
| 1532 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1533 | 2.5: Refine Histogram Parameters<o:p></o:p></span></h3> |
|---|
| 1534 | |
|---|
| 1535 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1536 | |
|---|
| 1537 | <p class=MsoNormal><span style='font-size:14.0pt'>We will first change a few |
|---|
| 1538 | histogram parameters. For data tree item <b style='mso-bidi-font-weight:normal'>Limits |
|---|
| 1539 | change <span class=SpellE>Tmin</span> to 20</b> degrees, as was done before in |
|---|
| 1540 | step 3. <o:p></o:p></span></p> |
|---|
| 1541 | |
|---|
| 1542 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1543 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1058" |
|---|
| 1544 | type="#_x0000_t75" style='width:311pt;height:95pt;visibility:visible; |
|---|
| 1545 | mso-wrap-style:square'> |
|---|
| 1546 | <v:imagedata src="FindProfParamCW_files/image067.png" o:title=""/> |
|---|
| 1547 | </v:shape><![endif]--><![if !vml]><img border=0 width=313 height=97 |
|---|
| 1548 | src="FindProfParamCW_files/image068.png" v:shapes="Picture_x0020_32"><![endif]></span><span |
|---|
| 1549 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1550 | |
|---|
| 1551 | <p class=MsoNormal><span style='font-size:14.0pt'>For data tree item <b |
|---|
| 1552 | style='mso-bidi-font-weight:normal'>Background change </b>the Number of <span |
|---|
| 1553 | class=SpellE><b style='mso-bidi-font-weight:normal'>coeff</b></span>. <span |
|---|
| 1554 | class=GramE><b style='mso-bidi-font-weight:normal'>to</b></span><b |
|---|
| 1555 | style='mso-bidi-font-weight:normal'> 6</b>, as was done before in step 8. <o:p></o:p></span></p> |
|---|
| 1556 | |
|---|
| 1557 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1558 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_33" o:spid="_x0000_i1059" |
|---|
| 1559 | type="#_x0000_t75" style='width:406pt;height:109pt;visibility:visible; |
|---|
| 1560 | mso-wrap-style:square'> |
|---|
| 1561 | <v:imagedata src="FindProfParamCW_files/image069.png" o:title=""/> |
|---|
| 1562 | </v:shape><![endif]--><![if !vml]><img border=0 width=408 height=111 |
|---|
| 1563 | src="FindProfParamCW_files/image070.png" v:shapes="Picture_x0020_33"><![endif]></span><span |
|---|
| 1564 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1565 | |
|---|
| 1566 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1567 | |
|---|
| 1568 | <p class=MsoNormal><span style='font-size:14.0pt'>Note that the refinement flag |
|---|
| 1569 | is on by default. We will <u>not refine</u> any of the Instrument parameters |
|---|
| 1570 | but we will refine the <b style='mso-bidi-font-weight:normal'>histogram scale |
|---|
| 1571 | factor (only)</b> on the <b style='mso-bidi-font-weight:normal'>Sample |
|---|
| 1572 | Parameters</b>.<o:p></o:p></span></p> |
|---|
| 1573 | |
|---|
| 1574 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1575 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_34" o:spid="_x0000_i1060" |
|---|
| 1576 | type="#_x0000_t75" style='width:391pt;height:177pt;visibility:visible; |
|---|
| 1577 | mso-wrap-style:square'> |
|---|
| 1578 | <v:imagedata src="FindProfParamCW_files/image071.png" o:title=""/> |
|---|
| 1579 | </v:shape><![endif]--><![if !vml]><img border=0 width=393 height=179 |
|---|
| 1580 | src="FindProfParamCW_files/image072.png" v:shapes="Picture_x0020_34"><![endif]></span><span |
|---|
| 1581 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1582 | |
|---|
| 1583 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1584 | |
|---|
| 1585 | <p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight: |
|---|
| 1586 | normal'>Calculate/Refine</b> menu item to start refinement.<span |
|---|
| 1587 | style="mso-spacerun:yes"> </span>The program will prompt requesting a |
|---|
| 1588 | name for the <span class=GramE>newly-created</span> .<span class=SpellE>gpx</span> |
|---|
| 1589 | file. <o:p></o:p></span></p> |
|---|
| 1590 | |
|---|
| 1591 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1592 | |
|---|
| 1593 | <p class=MsoNormal><span style='font-size:14.0pt'>The fit is not very good. <b |
|---|
| 1594 | style='mso-bidi-font-weight:normal'>Clicking</b> on the histogram's (<b |
|---|
| 1595 | style='mso-bidi-font-weight:normal'>PWDR</b>) data tree item and zooming in |
|---|
| 1596 | shows that the <span class=GramE>tick are</span> not well aligned with the |
|---|
| 1597 | peaks. This is due to sample displacement. <o:p></o:p></span></p> |
|---|
| 1598 | |
|---|
| 1599 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1600 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_40" o:spid="_x0000_i1061" |
|---|
| 1601 | type="#_x0000_t75" style='width:419pt;height:309pt;visibility:visible; |
|---|
| 1602 | mso-wrap-style:square'> |
|---|
| 1603 | <v:imagedata src="FindProfParamCW_files/image073.png" o:title=""/> |
|---|
| 1604 | </v:shape><![endif]--><![if !vml]><img border=0 width=421 height=311 |
|---|
| 1605 | src="FindProfParamCW_files/image074.png" v:shapes="Picture_x0020_40"><![endif]></span><span |
|---|
| 1606 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1607 | |
|---|
| 1608 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1609 | |
|---|
| 1610 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1611 | 2.6: Refine an additional Histogram Parameter<o:p></o:p></span></h3> |
|---|
| 1612 | |
|---|
| 1613 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1614 | |
|---|
| 1615 | <p class=MsoNormal><span style='font-size:14.0pt'>The position of the sample is |
|---|
| 1616 | never well determined in a Bragg-Brentano instrument, so the sample |
|---|
| 1617 | displacement should always be varied. Click on <b style='mso-bidi-font-weight: |
|---|
| 1618 | normal'>Sample Parameters </b>and turn on refinement of <b style='mso-bidi-font-weight: |
|---|
| 1619 | normal'>Sample displacement</b>.<o:p></o:p></span></p> |
|---|
| 1620 | |
|---|
| 1621 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1622 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_41" o:spid="_x0000_i1062" |
|---|
| 1623 | type="#_x0000_t75" style='width:338pt;height:192pt;visibility:visible; |
|---|
| 1624 | mso-wrap-style:square'> |
|---|
| 1625 | <v:imagedata src="FindProfParamCW_files/image075.png" o:title=""/> |
|---|
| 1626 | </v:shape><![endif]--><![if !vml]><img border=0 width=340 height=194 |
|---|
| 1627 | src="FindProfParamCW_files/image076.png" v:shapes="Picture_x0020_41"><![endif]></span><span |
|---|
| 1628 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1629 | |
|---|
| 1630 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1631 | |
|---|
| 1632 | <p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight: |
|---|
| 1633 | normal'>Calculate/Refine</b> menu item to start another refinement.<span |
|---|
| 1634 | style="mso-spacerun:yes"> </span>Significant improvement is seen and even |
|---|
| 1635 | more if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a |
|---|
| 1636 | second time. <o:p></o:p></span></p> |
|---|
| 1637 | |
|---|
| 1638 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1639 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1063" |
|---|
| 1640 | type="#_x0000_t75" style='width:425pt;height:315pt;visibility:visible; |
|---|
| 1641 | mso-wrap-style:square'> |
|---|
| 1642 | <v:imagedata src="FindProfParamCW_files/image077.png" o:title=""/> |
|---|
| 1643 | </v:shape><![endif]--><![if !vml]><img border=0 width=427 height=317 |
|---|
| 1644 | src="FindProfParamCW_files/image078.png" v:shapes="Picture_x0020_42"><![endif]></span><span |
|---|
| 1645 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1646 | |
|---|
| 1647 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1648 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_43" o:spid="_x0000_i1064" |
|---|
| 1649 | type="#_x0000_t75" style='width:425pt;height:296pt;visibility:visible; |
|---|
| 1650 | mso-wrap-style:square'> |
|---|
| 1651 | <v:imagedata src="FindProfParamCW_files/image079.png" o:title=""/> |
|---|
| 1652 | </v:shape><![endif]--><![if !vml]><img border=0 width=427 height=298 |
|---|
| 1653 | src="FindProfParamCW_files/image080.png" v:shapes="Picture_x0020_43"><![endif]></span><span |
|---|
| 1654 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1655 | |
|---|
| 1656 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1657 | 2.6: Turn on Le Bail fitting<o:p></o:p></span></h3> |
|---|
| 1658 | |
|---|
| 1659 | <p class=MsoNormal><span style='font-size:14.0pt'>Part of the problem in the |
|---|
| 1660 | fit is that the intensities are not well fit in the model. Rather than fitting |
|---|
| 1661 | the few free structural parameters (x for B and <span class=SpellE>Uiso</span> |
|---|
| 1662 | values), we will treat the intensities are arbitrary using Le Bail fitting. <span |
|---|
| 1663 | class=GramE>This is done by clicking on the <b style='mso-bidi-font-weight: |
|---|
| 1664 | normal'>Phase tree item</b></span> and the <b style='mso-bidi-font-weight:normal'>Data |
|---|
| 1665 | tab</b> and <b style='mso-bidi-font-weight:normal'>setting</b> the <b |
|---|
| 1666 | style='mso-bidi-font-weight:normal'>do <span class=SpellE>LeBail</span></b> |
|---|
| 1667 | extraction flag.<o:p></o:p></span></p> |
|---|
| 1668 | |
|---|
| 1669 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1670 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_44" o:spid="_x0000_i1065" |
|---|
| 1671 | type="#_x0000_t75" style='width:469pt;height:97pt;visibility:visible; |
|---|
| 1672 | mso-wrap-style:square'> |
|---|
| 1673 | <v:imagedata src="FindProfParamCW_files/image081.png" o:title=""/> |
|---|
| 1674 | </v:shape><![endif]--><![if !vml]><img border=0 width=471 height=99 |
|---|
| 1675 | src="FindProfParamCW_files/image082.png" v:shapes="Picture_x0020_44"><![endif]></span><span |
|---|
| 1676 | style='font-size:14.0pt'><span style="mso-spacerun:yes"> </span><o:p></o:p></span></p> |
|---|
| 1677 | |
|---|
| 1678 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1679 | |
|---|
| 1680 | <p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight: |
|---|
| 1681 | normal'>Calculate/Refine</b> menu item to start another refinement.<span |
|---|
| 1682 | style="mso-spacerun:yes"> </span>A warning message that "Steepest |
|---|
| 1683 | Descents dominates" this is because a high degree of parameter correlation |
|---|
| 1684 | occurs as the reflection intensities change. The fit does not improve very much |
|---|
| 1685 | if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a second |
|---|
| 1686 | time but the warning goes away. <o:p></o:p></span></p> |
|---|
| 1687 | |
|---|
| 1688 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'><o:p> </o:p></span></h3> |
|---|
| 1689 | |
|---|
| 1690 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1691 | 2.7: Fit Lattice<o:p></o:p></span></h3> |
|---|
| 1692 | |
|---|
| 1693 | <p class=MsoNormal><span style='font-size:14.0pt'>While this should not be |
|---|
| 1694 | needed for a standard, it is clear by looking at the plots that peaks are still |
|---|
| 1695 | not quite line up. In a less dense sample it might be reasonable to refine the |
|---|
| 1696 | sample transparency, but here the only reasonable parameter is to refine the |
|---|
| 1697 | lattice. On the <b style='mso-bidi-font-weight:normal'>Phase</b>'s <b |
|---|
| 1698 | style='mso-bidi-font-weight:normal'>General</b> tab press the <b |
|---|
| 1699 | style='mso-bidi-font-weight:normal'>Refine unit cell</b> control.<o:p></o:p></span></p> |
|---|
| 1700 | |
|---|
| 1701 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1702 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_46" o:spid="_x0000_i1066" |
|---|
| 1703 | type="#_x0000_t75" style='width:354pt;height:129pt;visibility:visible; |
|---|
| 1704 | mso-wrap-style:square'> |
|---|
| 1705 | <v:imagedata src="FindProfParamCW_files/image083.png" o:title=""/> |
|---|
| 1706 | </v:shape><![endif]--><![if !vml]><img border=0 width=356 height=131 |
|---|
| 1707 | src="FindProfParamCW_files/image084.png" v:shapes="Picture_x0020_46"><![endif]></span><span |
|---|
| 1708 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1709 | |
|---|
| 1710 | <p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight: |
|---|
| 1711 | normal'>Calculate/Refine</b> menu item to start another refinement and the |
|---|
| 1712 | positioning of the peaks improves significantly. <o:p></o:p></span></p> |
|---|
| 1713 | |
|---|
| 1714 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1715 | 2.8: Fit <span class=SpellE>MicroStrain</span><o:p></o:p></span></h3> |
|---|
| 1716 | |
|---|
| 1717 | <p class=MsoNormal><span style='font-size:14.0pt'>The remaining major problem |
|---|
| 1718 | is that we have not treated the sample broadening and LaB6 does have some <span |
|---|
| 1719 | class=SpellE>microstrain</span>. That can be refined with the <b |
|---|
| 1720 | style='mso-bidi-font-weight:normal'>Phase</b>'s <b style='mso-bidi-font-weight: |
|---|
| 1721 | normal'>Data</b> tab with the <span class=SpellE>microstrain</span> control.<o:p></o:p></span></p> |
|---|
| 1722 | |
|---|
| 1723 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1724 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1067" |
|---|
| 1725 | type="#_x0000_t75" style='width:729pt;height:104pt;visibility:visible; |
|---|
| 1726 | mso-wrap-style:square'> |
|---|
| 1727 | <v:imagedata src="FindProfParamCW_files/image085.png" o:title=""/> |
|---|
| 1728 | </v:shape><![endif]--><![if !vml]><img border=0 width=731 height=106 |
|---|
| 1729 | src="FindProfParamCW_files/image086.png" v:shapes="Picture_x0020_45"><![endif]></span><span |
|---|
| 1730 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1731 | |
|---|
| 1732 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1733 | |
|---|
| 1734 | <p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight: |
|---|
| 1735 | normal'>Calculate/Refine</b> menu item to start another refinement. A second |
|---|
| 1736 | refinement cycle brings the <span class=SpellE>Rw</span> to circa 5.8%. The fit |
|---|
| 1737 | improves dramatically and <span class=SpellE>microstrain</span> refines to a |
|---|
| 1738 | non-physical negative value. This is because our somewhat naive approach above |
|---|
| 1739 | assumed no sample broadening. <o:p></o:p></span></p> |
|---|
| 1740 | |
|---|
| 1741 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1742 | |
|---|
| 1743 | <p class=MsoNormal><i style='mso-bidi-font-style:normal'><span |
|---|
| 1744 | style='font-size:14.0pt'>This shows why if you are planning to measure <span |
|---|
| 1745 | class=SpellE>microstrain</span> and/or crystallite size quantitatively, you |
|---|
| 1746 | should determine instrument profile using a Rietveld fit with a standard with |
|---|
| 1747 | known values for the <span class=SpellE>microstrain</span> and size. Fix the |
|---|
| 1748 | size and <span class=SpellE>microstrain</span> to the known values when fitting |
|---|
| 1749 | the data from the standard. <o:p></o:p></span></i></p> |
|---|
| 1750 | |
|---|
| 1751 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1752 | 2.9: Additional Parameters<o:p></o:p></span></h3> |
|---|
| 1753 | |
|---|
| 1754 | <p class=MsoNormal><span style='font-size:14.0pt'>For these data, it appears |
|---|
| 1755 | the ratio of Kalpha1 and Kalpha2 is not exactly the theoretical value of 0.5. |
|---|
| 1756 | This can happen due to monochromator tuning. Allowing this to shift slightly by |
|---|
| 1757 | including brings the <span class=SpellE>Rw</span> to circa 4.9%.<o:p></o:p></span></p> |
|---|
| 1758 | |
|---|
| 1759 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1760 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47" o:spid="_x0000_i1068" |
|---|
| 1761 | type="#_x0000_t75" style='width:277pt;height:88pt;visibility:visible; |
|---|
| 1762 | mso-wrap-style:square'> |
|---|
| 1763 | <v:imagedata src="FindProfParamCW_files/image087.png" o:title=""/> |
|---|
| 1764 | </v:shape><![endif]--><![if !vml]><img border=0 width=279 height=90 |
|---|
| 1765 | src="FindProfParamCW_files/image088.png" v:shapes="Picture_x0020_47"><![endif]></span><span |
|---|
| 1766 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1767 | |
|---|
| 1768 | <p class=MsoNormal><span style='font-size:14.0pt'>The fit is quite good without |
|---|
| 1769 | fitting the instrumental profile terms: <o:p></o:p></span></p> |
|---|
| 1770 | |
|---|
| 1771 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1772 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49" o:spid="_x0000_i1069" |
|---|
| 1773 | type="#_x0000_t75" style='width:627pt;height:363pt;visibility:visible; |
|---|
| 1774 | mso-wrap-style:square'> |
|---|
| 1775 | <v:imagedata src="FindProfParamCW_files/image089.png" o:title=""/> |
|---|
| 1776 | </v:shape><![endif]--><![if !vml]><img border=0 width=629 height=365 |
|---|
| 1777 | src="FindProfParamCW_files/image090.png" v:shapes="Picture_x0020_49"><![endif]></span><span |
|---|
| 1778 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1779 | |
|---|
| 1780 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1781 | |
|---|
| 1782 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1783 | 2.10: Profile Term Quality Check<o:p></o:p></span></h3> |
|---|
| 1784 | |
|---|
| 1785 | <p class=MsoNormal><span style='font-size:14.0pt'>The quality of the profile |
|---|
| 1786 | parameters we previously fit can be demonstrated by turning off refinement of |
|---|
| 1787 | the <span class=SpellE>microstrain</span> term and refining the U, V, W and X |
|---|
| 1788 | & Y terms. This produces a small improvement in the fit (expected as one |
|---|
| 1789 | fitting parameter as been replaced by 5), but the changes are very small, as |
|---|
| 1790 | noted by the Instrument Parameter terms plot:<o:p></o:p></span></p> |
|---|
| 1791 | |
|---|
| 1792 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1793 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48" o:spid="_x0000_i1070" |
|---|
| 1794 | type="#_x0000_t75" style='width:531pt;height:395pt;visibility:visible; |
|---|
| 1795 | mso-wrap-style:square'> |
|---|
| 1796 | <v:imagedata src="FindProfParamCW_files/image091.png" o:title=""/> |
|---|
| 1797 | </v:shape><![endif]--><![if !vml]><img border=0 width=533 height=397 |
|---|
| 1798 | src="FindProfParamCW_files/image092.png" v:shapes="Picture_x0020_48"><![endif]><o:p></o:p></span></p> |
|---|
| 1799 | |
|---|
| 1800 | <h1>Part 3: Fitting data over a wider range<o:p></o:p></h1> |
|---|
| 1801 | |
|---|
| 1802 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1803 | |
|---|
| 1804 | <p class=MsoNormal><span style='font-size:14.0pt'>In this section we fit a |
|---|
| 1805 | pattern with a wider range of data. This proceeds quite simply. <o:p></o:p></span></p> |
|---|
| 1806 | |
|---|
| 1807 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1808 | 3.1: Start new project and read in data<o:p></o:p></span></h3> |
|---|
| 1809 | |
|---|
| 1810 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1811 | |
|---|
| 1812 | <p class=MsoNormal><span style='font-size:14.0pt'>Restart GSAS-II or use the |
|---|
| 1813 | File/New <span class=GramE>Project<span style="mso-spacerun:yes"> |
|---|
| 1814 | </span>to</span> create a new empty project. <o:p></o:p></span></p> |
|---|
| 1815 | |
|---|
| 1816 | <p class=MsoNormal style='mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 3.5in 280.0pt 308.0pt 336.0pt; |
|---|
| 1817 | mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use |
|---|
| 1818 | <b style='mso-bidi-font-weight:normal'>Import/Powder Data/from GSAS powder data |
|---|
| 1819 | file</b> to read </span><span style='font-size:14.0pt;font-family:Courier'>file |
|---|
| 1820 | NIST660CBI.gsas</span><span style='font-size:14.0pt;font-family:"Menlo Regular"; |
|---|
| 1821 | color:black;mso-fareast-language:EN-US'> </span><span style='font-size:14.0pt'>from |
|---|
| 1822 | the Tutorials <span class=SpellE>CWInstDemo</span>/data directory (download |
|---|
| 1823 | from <a |
|---|
| 1824 | href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>). |
|---|
| 1825 | After selecting this file, answer yes to "Is this the file you want?<span |
|---|
| 1826 | class=GramE>".</span> As before, use Cancel to select the default <span |
|---|
| 1827 | class=SpellE>CuKa</span> lab data instrument parameters. <o:p></o:p></span></p> |
|---|
| 1828 | |
|---|
| 1829 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1830 | 3.2: Change Data Range<o:p></o:p></span></h3> |
|---|
| 1831 | |
|---|
| 1832 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1833 | |
|---|
| 1834 | <p class=MsoNormal><span style='font-size:14.0pt'>Since the background is quite |
|---|
| 1835 | curved at lower angles, reducing the angular range to be fit will require fewer |
|---|
| 1836 | background terms. Select Limits in the data tree and then set <span |
|---|
| 1837 | class=SpellE>Tmin</span> to 20.<span style="mso-spacerun:yes"> |
|---|
| 1838 | </span>Then select Background in the tree and change the number of background |
|---|
| 1839 | parameters to 8. <o:p></o:p></span></p> |
|---|
| 1840 | |
|---|
| 1841 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1842 | 3.3: Add Peaks<o:p></o:p></span></h3> |
|---|
| 1843 | |
|---|
| 1844 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1845 | |
|---|
| 1846 | <p class=MsoNormal><span style='font-size:14.0pt'>Select Peak List from the |
|---|
| 1847 | tree allows adding peaks. Zooming in on the lower portion of the pattern makes |
|---|
| 1848 | it easier to see all the peaks. Be sure to click on magnification icon a second |
|---|
| 1849 | time to turn off zoom mode. Then click on a point for each of the 20 peaks in |
|---|
| 1850 | the pattern. You should have a plot that looks like this: <o:p></o:p></span></p> |
|---|
| 1851 | |
|---|
| 1852 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1853 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1075" type="#_x0000_t75" |
|---|
| 1854 | style='width:375pt;height:330pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1855 | <v:imagedata src="FindProfParamCW_files/image093.png" o:title=""/> |
|---|
| 1856 | </v:shape><![endif]--><![if !vml]><img border=0 width=377 height=332 |
|---|
| 1857 | src="FindProfParamCW_files/image094.png" v:shapes="_x0000_i1075"><![endif]></span><span |
|---|
| 1858 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1859 | |
|---|
| 1860 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1861 | 3.3: Fit Peaks<o:p></o:p></span></h3> |
|---|
| 1862 | |
|---|
| 1863 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1864 | |
|---|
| 1865 | <p class=MsoNormal><span style='font-size:14.0pt'>As the peaks are initially |
|---|
| 1866 | added to the table, the refine flag is set for the peak intensity. Fit the |
|---|
| 1867 | individual peak intensities by using Peak Fitting/<span class=SpellE>Peakfit</span> |
|---|
| 1868 | menu command. Provide a file name and the <span class=SpellE>Rwp</span> drops |
|---|
| 1869 | to ~40% with a reasonable background level, but not good peak shapes. <o:p></o:p></span></p> |
|---|
| 1870 | |
|---|
| 1871 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1872 | |
|---|
| 1873 | <p class=MsoNormal><span style='font-size:14.0pt'>Select the Instrument |
|---|
| 1874 | Parameter tree item, select the refinement flag for U, V, W, X, Y and SH/L, |
|---|
| 1875 | then select the Peak List tree entry again and use the Peak Fitting/<span |
|---|
| 1876 | class=SpellE>Peakfit</span> menu command. The fit improves a bit, but since the |
|---|
| 1877 | peak positions have not been refined, a good fit is not to be expected. Click |
|---|
| 1878 | on the refine column heading to the immediate right of the peak positions, then |
|---|
| 1879 | select ÒY – vary allÓ and again use the Peak Fitting/<span class=SpellE>Peakfit</span> |
|---|
| 1880 | menu command. The fit improves significantly with an <span class=SpellE>Rwp</span> |
|---|
| 1881 | value of ~8%. The fit shows very small difference plot:<o:p></o:p></span></p> |
|---|
| 1882 | |
|---|
| 1883 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1884 | |
|---|
| 1885 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1886 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1074" type="#_x0000_t75" |
|---|
| 1887 | style='width:348pt;height:247pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1888 | <v:imagedata src="FindProfParamCW_files/image095.png" o:title=""/> |
|---|
| 1889 | </v:shape><![endif]--><![if !vml]><img border=0 width=350 height=249 |
|---|
| 1890 | src="FindProfParamCW_files/image096.png" v:shapes="_x0000_i1074"><![endif]></span><span |
|---|
| 1891 | style='font-size:14.0pt'><span style="mso-spacerun:yes"> </span><o:p></o:p></span></p> |
|---|
| 1892 | |
|---|
| 1893 | <p class=MsoNormal><span style='font-size:14.0pt'>However, pressing the w key |
|---|
| 1894 | in the plot window changes the plot appearance and it can be seen that the fit |
|---|
| 1895 | at low angle is significantly worse than at high angle. This suggests that log |
|---|
| 1896 | angle asymmetry may not be well fit. <o:p></o:p></span></p> |
|---|
| 1897 | |
|---|
| 1898 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1899 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1073" type="#_x0000_t75" |
|---|
| 1900 | style='width:338pt;height:232pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1901 | <v:imagedata src="FindProfParamCW_files/image097.png" o:title=""/> |
|---|
| 1902 | </v:shape><![endif]--><![if !vml]><img border=0 width=340 height=234 |
|---|
| 1903 | src="FindProfParamCW_files/image098.png" v:shapes="_x0000_i1073"><![endif]></span><span |
|---|
| 1904 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1905 | |
|---|
| 1906 | <p class=MsoNormal><span style='font-size:14.0pt'>To improve this, we can force |
|---|
| 1907 | the SH/L value to be larger. Instead of the local minimum that was found with |
|---|
| 1908 | SH/L of ~0.003, we can select the Instrument Parameter tree item and set SH/L |
|---|
| 1909 | to a larger value, say 0.03. Then select the Peak List tree entry again and use |
|---|
| 1910 | the Peak Fitting/<span class=SpellE>Peakfit</span> menu command. <span |
|---|
| 1911 | class=GramE>The<span style="mso-spacerun:yes"> </span><span class=SpellE>Rwp</span></span> |
|---|
| 1912 | improves somewhat, to circa 5%, but now the difference plot is greatly improved |
|---|
| 1913 | at low angle with SH/L increasing to 0.063:<o:p></o:p></span></p> |
|---|
| 1914 | |
|---|
| 1915 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1916 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_50" o:spid="_x0000_i1072" |
|---|
| 1917 | type="#_x0000_t75" style='width:344pt;height:241pt;visibility:visible; |
|---|
| 1918 | mso-wrap-style:square'> |
|---|
| 1919 | <v:imagedata src="FindProfParamCW_files/image099.png" o:title=""/> |
|---|
| 1920 | </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=243 |
|---|
| 1921 | src="FindProfParamCW_files/image100.png" v:shapes="Picture_x0020_50"><![endif]></span><span |
|---|
| 1922 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1923 | |
|---|
| 1924 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1925 | 3.4: Save Instrument Parameters<o:p></o:p></span></h3> |
|---|
| 1926 | |
|---|
| 1927 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1928 | |
|---|
| 1929 | <p class=MsoNormal><span style='font-size:14.0pt'>Select the Instrument |
|---|
| 1930 | Parameter tree entry and then use the Operations/Save ProfileÉ menu command to |
|---|
| 1931 | write a file. This can be used as the starting point for future refinements. |
|---|
| 1932 | The plot shown at this point compares the mostly meaningless default starting |
|---|
| 1933 | profile terms (as solid lines) to the fit here (as dashed lines). Using Operations/Load |
|---|
| 1934 | ProfileÉ resets the default values to the current refinement parameters, which |
|---|
| 1935 | makes for a simpler plot. <o:p></o:p></span></p> |
|---|
| 1936 | |
|---|
| 1937 | <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step |
|---|
| 1938 | 3.5: Compare individual peaks widths to fit profile<o:p></o:p></span></h3> |
|---|
| 1939 | |
|---|
| 1940 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1941 | |
|---|
| 1942 | <p class=MsoNormal><span style='font-size:14.0pt'>While the Instrument |
|---|
| 1943 | Parameter tree entry is selected, turn off refinement of the U, V, W X, and Y refinement |
|---|
| 1944 | flags (SH/L can be left to continue to refine) and then select the Peak List |
|---|
| 1945 | tree entry. <span style="mso-spacerun:yes"> </span>Double-click on the |
|---|
| 1946 | refine headings for the sigma and gamma columns to refine the individual peak widths |
|---|
| 1947 | and again and use the Peak Fitting/<span class=SpellE>Peakfit</span> menu |
|---|
| 1948 | command. The fit quality does not change very significantly, and selecting the Instrument |
|---|
| 1949 | Parameter tree entry generates a plot that shows that the individual peak fits |
|---|
| 1950 | are quite close to the fitted curves. <o:p></o:p></span></p> |
|---|
| 1951 | |
|---|
| 1952 | <p class=MsoNormal><span style='font-size:14.0pt'><o:p> </o:p></span></p> |
|---|
| 1953 | |
|---|
| 1954 | <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US; |
|---|
| 1955 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_51" o:spid="_x0000_i1071" |
|---|
| 1956 | type="#_x0000_t75" style='width:330pt;height:236pt;visibility:visible; |
|---|
| 1957 | mso-wrap-style:square'> |
|---|
| 1958 | <v:imagedata src="FindProfParamCW_files/image101.png" o:title=""/> |
|---|
| 1959 | </v:shape><![endif]--><![if !vml]><img border=0 width=332 height=238 |
|---|
| 1960 | src="FindProfParamCW_files/image102.png" v:shapes="Picture_x0020_51"><![endif]></span><span |
|---|
| 1961 | style='font-size:14.0pt'><o:p></o:p></span></p> |
|---|
| 1962 | |
|---|
| 1963 | </div> |
|---|
| 1964 | |
|---|
| 1965 | </body> |
|---|
| 1966 | |
|---|
| 1967 | </html> |
|---|
