THE FOLLOWING DIAGRAM SHOWS THE FLOW OF DATA BETWEEN PROGRAMS, AND THE RELATIONSHIP BETWEEN PROGRAMS IN THIS X-RAY PACKAGE. EACH PROGRAM IS CONTAINED IN A BOX, AND THE REFERENCE NUMBER OF THE CODE PRECEDES THE NAME OF THE MODULE. THE DATA FLOW IS INDICATED BY ARROWS (AS LIMITED AS THIS TERMINAL REPRESENTATION IS). IN MOST CASES, THE USER SHOULD SELECT ONE OF THE MODULES WITHIN A BOX, HOWEVER THE RUNNING OF EACH OF THE MODULES FROM WITHIN A BOX, MAY GIVE ADDED CONFIDENCE TO THE USER IN THE PARTICULAR RESULT. THE FUNCTIONAL PURPOSE OF EACH OF THE MODULES FOLLOW: 0. QUIT 1. LOCATE PEAK POSITIONS (VISSER - PEAK) 2. INDEX UNKNOWN PATTERN (VISSER - ITO) 3. REFINE CELL PARAMETERS (APPLEMAN - LEAST SQUARES) 4. CALCULATE THEORETICAL POWDER PATTERNS (SMITH - POWDER) 5. IDENTIFY POWDER PHASES (JOHNSON/VAND - SEARCH/MATCH) 6. PERFORM QUANTITATIVE ANALYSIS (SMITH/JOHNSON/WIMS - GMQUANT) 7. INDEX UNKNOWN PATTERN (GOBEL-WILSON) 8. VIEW (AND PRINT) BRIEF DESCRIPTIONS OF THE PROGRAMS 9. REFINE CHEMICAL COMPOSITION -- CLAYCHEM (L. JOHNSON) 10. DETERMINE POLYMER CRYSTALLINITY (WIMS/MYERS/J. JOHNSON/CARTER) 11. REFINE CELL PARAMETERS (NBS-JCPDS-ICDD-LSQ85) 12. SEARCH THE DATABASE 'CRYSTAL DATA' (METRIC, CHEMICAL, AND PHYSICAL) 13. DETERMINE STRUCTURE FROM X-RAY POWDER DIFFRACTION (RIETVELD) THERE ARE PRESENTLY 5 VERSIONS HERE -- BAERLOCHER'S, COX AND TOBY'S, PRINCE'S, AND WILES AND YOUNG'S, GSAS 14. COPY/DELETE TEST DATA TO/FROM YOUR DIRECTORY 15. FUNCTIONAL GROUP SEARCH/MATCH SCHEME 16. INDEX UNKNOWN PATTERN (KOHLBECK) 17. MODEL ATOMIC STRUCTURE (SMITH) 18. INDEX UNKNOWN PATTERN (LOUER) 19. REFINE CELL PARAMETERS (ARGONNE -- LEAST SQUARES) 20. DETERMINE PARTICLE SIZE/MICROSTRAIN (J. COHEN) 21. TRANSFER DIFFRACTOMETER DATA (JOHNSON) 22. INDEX UNKNOWN PATTERN (WERNER) 23. IDENTIFY POWDER PHASES (GOEHNER/GARBAUSKAS) 24. EVALUATE DIFFRACTION DATA USING NBS*AIDS83 (AIDS) 25. IDENTIFY POWDER PHASES (CLAYTON) 26. USE MISCELLANEOUS UTILITIES 27. CALCULATE PROFILES FOR MIXED-LAYER CLAY SYSTEM 28. DETERMINE PARTICLE SIZE/MICROSTRAIN (R. PANGBORN) 29. PERFORM MINERAL XRD/XRF ANALYSIS (CLAYTON) 30. REFINE CELL PARAMETERS (CHARLES W. BURNHAM) 31. DETERMINE PARTICLE SIZE/MICROSTRAIN ( B. ROOF) 32. CALCULATE THEORETICAL POWDER PATTERNS -- LAZY PULVERIX -- 33. PLOT STRUCTURES -- ORTEP -- OAK RIDGE THERMAL ELLIPSOID PLOT PROGRAM 34. REFINE CELL PARAMETERS -- PODEX -- DUPONT LEAST SQUARES 35. INDEX UNKNOWN PATTERN (TAUPIN) 36. PLOT STRUCTURES -- NAMOD -- NAGOYA MOLECULAR DISPLAY PROGRAM 37. IDENTIFY ELECTRON DIFFRACTION PATTERNS -- EDD -- (NBS/SANDIA/ICDD) 38. DISPLAY THE ENTRIES OF THE JCPDS-ICDD FILE WITH DIFFERENT DATABASES 39 POWDER SUITE (TOBY/HARLOW/GARBAUSKAS/GOEHNER/HOLOMANY) 40. REFINE CELL PARAMETERS (ALLAN BROWN -- LEAST SQUARES) 41. RUN SHADOW--A PROFILE FITTING PROGRAM--HOWARD AND SNYDER 42. INVOKE MRL FILE CONVERSION ROUTINES 43. INVOKE ALFRED FILE CONVERSION ROUTINES 44. SEARCH A FULL SPECTRA DATABASE EXPERIMENT | | | ***************** * 21 TRANSFER * DATA COMMUNICATIONS * 42 CONVERSION * * 43 CONVERSION * ***************** / \ / \ / \ / \ / FULL SPECTRA \ D-I SET OF DATA / | \ / (A) \ ******************** \ * 1 VISSER'S PEAK *------------>QUESTION ? * 41 SHADOW * ******************** SINGLE PHASE OR BACKGROUND STRIPPING MULTI PHASE ? AND PEAK DETERMINATION / | / | / | / | / | / | / | / | / | / | / | / SINGLE | MULTIPLE / PHASE | PHASE / | / | / | / | / | / | / | ********************* ************************* * 2 VISSER'S ITO * * 5 JOHNSON/VAND * * 7 GOBEL-WILSON * * 23 GOEHNER/GARBAUSKAS * * 16 KOHLBECK * * 25 CLAYTON * * 18 LOUER * METRIC * 39 POWDER SUITE * * 22 WERNER * DETERMINATION * * * 35 TAUPIN * * * ********************* ************************* | PHASE | IDENTIFICATION | ***************** * 3 APPLEMAN * * 11 NBS LSQ85 * METRIC * 19 ARGONNE * REFINEMENT * 30 LCLSQ * * 34 PODEX * * 40 BROWN * ***************** / \ / \ / \ / \ / \ / \ / \ / \ / \ / \ / \ / \ ************** ************* * 12 LATTICE * * 24 AIDS * * 37 EDD * PHASE * * INTERNAL ************** IDENTIFICATION ************* CONSISTENCY (A) / \ / \ / \ / \ / \ / \ / \ / SINGLE \ MULTIPLE / PHASE \PHASE / \ / \ / \ / \ / \ ******************** ******************** * 4 POWDER * EXTERNAL * 6 GMQUANT * * 13 RIETVELD * CONSISTENCY * 9 CLAYCHEM * * 27 MIXED LAYER * * 10 POLYMER * * 32 LAZY PULVERIX * * 20 COHEN * ******************** * 28 PANGBORN * | * 29 MINERAL * | * 31 ROOF * | * 44 MATCHDB * | ******************** | QUANTIFICATION | | ************* * 17 MODEL * ATOMIC * 33 ORTEP * ARRANGMENT * 36 NAMOD * ************* THERE ARE AVAILABLE FOR EACH OF THE PROGRAMS: 1. ON-LINE HELP FILES 2. COMPLETE PRINTOUTS OF INFORMATION AVAILABLE FROM EACH PROGRAM 3. CURRENT MANUALS FROM THE AUTHORS. THE USER IS EXPECTED TO HAVE A KNOWLEDGE OF XRPD AND GENERAL CRYSTALLOGRAPHY. 1. VISSER'S PEAK PROGRAM REQUIRES THAT A RAW DATA FILE OF INTENSITY VS. POSITION (EITHER IN MM FOR A FILM OR 2-THETA FOR A DIFFRACTOMETER) BE AVAILABLE AS INPUT . THIS PROGRAM ATTEMPTS TO RESOLVE OVERLAPPING PEAKS INTO INDIVIDUAL PEAKS AND YIELD: 2-THETA, I (PEAK), I (INTEGRATED), BACKGROUND THE MRL/PSU DEFAULT FOR STARTING ANGLE IS 5.0 DEGREES, FINISH ANGLE 75.0 DEGREES WITH A STEP SIZE OF 0.02 DEGREES 2 THETA. ALL PARAMETERS ARE SET FOR THESE DEFAULTS. 2. VISSER'S INDEXING PROGRAM IS A MATHEMATICAL METHOD OF SOLVING THE DIOPHANTINE EQUATION : Q(HKL)= H**2 F(A)+ K**2 F(B)+ L**2 F(C)+ KL F(D)+ LH F(E)+ HK F(F) WHERE F(A), F(B), F(C), F(D), F(E), AND F(F) ARE RELATED TO THE RECIPROCAL CELL A*, B*, C*, ALPHA*, BETA*, AND GAMMA* TO YIELD THE CELL METRIC (CELL PARAMETERS): A, B, C, ALPHA, BETA, GAMMA. THE D, Q, OR 2-THETA INPUT SHOULD BE FROM A SINGLE PHASE. THIS PROGRAM WORKS ON ALL CRYSTAL SYSTEMS, BUT PROBABLY DOES A BETTER JOB ON LOW SYMMETRY SYSTEMS. THERE MUST BE 20 INPUT DATA (D, Q, OR 2-THETA). THIS PROGRAM, ACCORDING TO ROBIN SHIRLEY, IS 'DEDUCTIVE, IN PARAMETER SPACE'. 3. APPLEMAN---OR THE APPLEMAN/HANDWERKER/EVANS---PROGRAM IS A LEAST SQUARES REFINEMENT OF THE ESTIMATED CELL PARAMETERS FOR A X-RAY DIFFRACTION PATTERN FOR A KNOWN CRYSTALLOGRAPHIC SYSTEM. THIS PROGRAM CAN ALSO BE USED AS A D-SPACING (2-THETA) GENERATING PROGRAM, IF NO EXPERIMENTAL X-RAY DIFFRACTION DATA IS AVAILABLE. DATA PREPARED FOR THIS CODE CAN ALSO BE RUN THROUGH THE NBS CODE LSQ85. BOTH APPLEMAN AND LSQ85 ASSUME THE ERRORS OF THE EXPERIMENT ARE RANDOM (THAT THERE ARE NO SYSTEMATIC ERRORS)! 4. POWDER, AND ITS AUXILIARY PROGRAMS, CAN CALCULATE A THEORETICAL X-RAY DIFFRACTION PATTERN (EITHER DIFFRACTOMETER OR FILM) FOR A MATERIAL WHOSE CRYSTAL STRUCTURE IS KNOWN I.E. WHEN THE CELL PARAMETERS (A, B, C, ALPHA, BETA, GAMMA), ATOM POSITIONS (X, Y, Z), VALENCE, AND SPACE GROUP ARE KNOWN. 5. JOHNSON/VAND (SEARCH/MATCH) PROGRAM USES THE COPYRIGHTED JCPDS-ICDD DATABASE TO DETERMINE THE INDIVIDUAL COMPONENTS OF A MULTIPHASE UNKNOWN MIXTURE. IF CHEMISTRY IS KNOWN, OR IF A KNOWN SUBFILE OF PROBABLE PHASES IS AVAILABLE, THEN THE ACCURACY/PRECISION OF THE X-RAY DIFFRACTION EXPERIMENT NEED NOT BE TOO HIGH; HOWEVER IF THE CHEMISTRY IS NOT KNOWN, THEN THE DIFFRACTIONIST SHOULD OBTAIN THE BEST X-RAY DIFFRACTION DATA AVAILABLE. THIS PROGRAM HAS A COMMON FRONTEND WITH THE GOEHNER/GARBAUSKAS PROGRAM. 6. GMQUANT IS A SERIES OF PROGRAMS THAT UTILIZE THE FULL SPECTRA DATA FROM A X-RAY DIFFRACTION EXPERIMENT, RATHER THAN FOR THE IDENTIFICATION OF MIXTURES, IT IS FOR THE QUANTITATIVE ANALYSIS OF KNOWN MIXTURES. STANDARDIZED TECHNIQUES FOR BOTH SAMPLE PREPARATION AND DATA COLLECTION MUST BE EMPLOYED FOR THIS METHOD TO BE UTILIZED. THE DATA FOR THIS PROGRAM IS COLLECTED FROM 5-75 DEGREES 2-THETA, AT A STEP SIZE OF 0.02 DEGREES--THE CODES EXPECT THESE 3501 POINTS. 7. GOBEL-WILSON INDEXING PROCEDURE WHICH WILL OPERATE ON CUBIC, TETRAGONAL, HEXAGONAL, AND ORTHORHOMBIC SYSTEMS. THE RESULTS ARE GIVEN IN TERMS OF QUADRATIC FORMS, AND AN ASSOCIATED PROGRAM IS PROVIDED ON THIS MENU. 8. THIS FILE 9. CLAYCHEM IS A PROGRAM WHICH CAN BE USED TO PARTITION THE RESULTS OBTAINED FROM EXPERIMENTAL OBSERVATIONS (SUCH AS XRD) TO EACH OF THE IDENTIFIED MINERAL SPECIES PRESENT IN A CLAY MINERAL SAMPLE. THE PARTITIONING OF RESULTS IS ACCOMPLISHED BY USE OF A SIMULTANEOUS LINEAR EQUATION TECHNIQUE. THE TECHNIQUE IS AN ITERATIVE PROCESS WHICH SEEKS THE BEST FIT ESTIMATES FOR A SET OF PROPERTY COEFFICIENTS. 10. A COMPUTER METHOD FOR DETERMINING THE PERCENT CRYSTALLINITY OF POLYMERS BY XRD. THIS PROGRAM SCALES AND NUMERICALLY INTEGRATES THE AMORPHOUS HALO AND SUBTRACTS IT FROM THE AREA OF THE CRYSTALLINE DIFFRACTION PEAK. GRAPHICAL DISPLAYS OF THE DIFFRACTOGRAM AT VARIOUS STAGES OF THE ANALYSIS CAN BE OBTAINED. THE PRESENT CODES EXPECT 701 DATA POINTS OVER THE RANGE OF THE EXPERIMENT. IN ORDER TO COVER PEAKS THE DATA IS USUALLY COLLECTED AT 0.05 DEGREES (2-THETA). 11. A MORE MODERN APPLEMAN PROGRAM TO REFINE THE CELL PARAMETERS OF A SINGLE PHASE. THE INPUT CAN CONSIST OF SPACE GROUPS, DIFFRACTION ASPECT AS WELL AS ALLOWING THE ANGLES IN DECIMAL DEGREES (THE OLDER APPLEMAN PROGRAM REQUIRES THAT ANGLES BE IN DEGREES AND MINUTES). THIS VERSION PRESENTS TWO FIGURES OF MERIT CALCULATIONS TO GIVE A COMPARATIVE NUMERICAL RESULT TO DIFFERENT CELL CHOICES. DATA FROM THE APPLEMAN FRONTEND CAN BE READ BY THIS CODE. BOTH APPLEMAN AND LSQ85 ASSUME THE ERRORS OF THE EXPERIMENT ARE RANDOM (THAT THERE ARE NO SYSTEMATIC ERRORS)! 12. A PROGRAM THAT CAN BE USED TO ANALYZE VARIOUS TYPES OF LATTICE RELATIONSHIPS---INCLUDING LATTICE MATCHING, REDUCED CELL, SUPERCELL AND SUBCELL, AND DERIVED CELLS. IT USES THE NBS CRYSTAL DETERMINATION DATA BASE (CRYSTAL DATA). THE DATABASE IS COPYRIGHTED. THIS CODE CAN BE USED TO TAKE THE OUTPUT FROM ONE OF THE INDEXING PROGRAMS (THE CELL METRIC) AND USE THOSE VALUES TO SEARCH THE DATA BASE, FOR AN IDENTIFICATION OF THE PHASE. ALTHOUGH THE NBS*SEARCH PROGRAM ONLY SEARCHES THE CELL METRIC, A SERIES OF UTILITY ROUTINES HAVE BEEN ADDED TO ALLOW 'SELECTION' AND/OR 'REJECTION' USING CHEMISTRY, SPACE GROUPS, AND FUNCTIONAL GROUPS. THE USE OF SEARCHES ON PHYSICAL PROPERITIES SUCH AS CENTRIC, POLAR, AND DENSITY HAVE ALSO BEEN ADDED. 13. THE X-RAY RIETVELD SYSTEM IS A COLLECTION OF PROGRAMS WHICH ARE REQUIRED FOR THE REFINEMENT OF CRYSTAL STRUCTURES BY POWDER DIFFRACTION TECHNIQUES. THE PROGRAMS ACCOMMODATE A WHOLE PATTERN FITTING (RIETVELD) REFINEMENT PROCEDURE. PRESENTLY THERE ARE FIVE VERSIONS (BAERLOCHER, COX AND TOBY, PRINCE, AND WILES AND YOUNG, GSAS) OF CODES, ON WHICH WE ARE WORKING. 14. USED TO COPY TESTCASE FILES INTO YOUR (TEMPORARY) DIRECTORY. THESE 20-25 FILES ARE EXAMPLES FOR MOST OF THE PROGRAMS, SO THAT IT IS NOT NECESSARY FOR THE USER TO INITIALLY BUILD TESTCASES TO RUN THE VARIOUS PROGRAMS. ALSO USED TO REMOVE TESTCASE FILES FROM YOUR (TEMPORARY) DIRECTORY. THIS OPTION WILL REMOVE THE TESTCASES FROM THE USER'S DIRECTORY AFTER THE INITIAL RUNNING OF THE CODES. 15. AN EXPERIMENTAL SYSTEM TO ACCESS PHASES IN THE ORGANIC FILE USING CHEMICAL INFORMATION OBTAINED FROM OTHER ANALYTICAL TECHNIQUES. QUALITATIVE ELEMENTAL COMPOSITION MUST BE KNOWN. INFORMATION ABOUT FUNCTIONAL GROUPS CAN ALSO BE INPUT IN ORDER TO OBTAIN A LIST OF PHASES FITTING THE SELECTION CRITERIA. THE SYSTEM IS USEFUL IN IDENTIFYING WHICH PHASES OF A "FAMILY", E.G., DITHIOCARBAMATES, ARE IN THE PDF. INFORMATION ABOUT WHICH FUNCTIONAL GROUPS ARE PRESENT IN A PARTICULAR PHASE IN THE PDF CAN ALSO BE OBTAINED. 16. THIS PROGRAM (TMO) CALCULATES UNIT CELL PARAMETERS FROM GIVEN D-VALUES TRIAL AND ERROR CALCULATIONS ARE EXECUTED IN THE ORDER ORTHORHOMBIC - MONOCLINIC - TRICLINIC. MONOCLINIC LATTICES ARE TREATED AS TRICLINIC, WHILE TETRAGONAL, HEXAGONAL AND RHOMBOHEDRAL STRUCTURES ARE TREATED AS ORTHORHOBMIC LATTICES. IF ONE OF THIS STEPS IS FINISHED OR 500 POSSIBLE SOLUTIONS ARE FOUND THE SOLUTIONS ARE SORTED WITH DESCENDING VOLUME OF CELLS. EQUAL SOLUTIONS ARE SEPARATED AND THE REMAINING ONES ARE REFINED. COMPUTING TIME INCREASES LINEAR WITH THE NUMBER OF SOLUTIONS. THIS IS BECAUSE REFINEMENT IS VERY TIMECONSUMING. 17. A MODEL BUILDING PROGRAM THAT UTILIZES THE DATA SET UP IN THE POWDER MODULE (SEE NUMBER 5 ABOVE), TO COMPUTE THE BOND ANGLES AND BOND LENGTHS OF THE ATOMS IN A CELL. THE OUTPUT CAN BE USED TO BUILD A PHYSICAL MODEL BY 'DRILLING BALLS', OR IN THE FUTURE, TO PRESENT ON THE CRT A VISUAL MODEL FOR VIEWING BY THE USER. PLEASE SEE OPTION 33. 18. LOUER'S INDEXING PROGRAM, BASED ON A DICHOTOMY PROCEDURE, FOR OBTAINING THE UNIT CELL FROM A SINGLE PHASE POWDER PATTERN, AS THE VISSER, WERNER AND TAUPIN PROGRAMS. THIS CODE IS FOR ALL EXCEPT TRICLINIC CASES. IT IS FAST FOR HIGH SYMMETRIES DOWN TO ORTHORHOMBIC AND CAN BE VERY CPU INTENSIVE FOR MONOCLINIC, SO IT IS RECOMMENDED THAT VISSER'S ITO BE INITIALLY RUN. THE OUTPUT LABELS ARE IN FRENCH. THE RUN TIMES VARY, BUT A MONOCLINIC PATTERN TOOK OVER 1 HOUR. THIS CODE SEEMS TO WORK WELL ON HIGH SYMMETRY SYSTEMS. THE INPUT TO VISSER'S ITO, CAN BE READ BY THIS CODE. THE PROGRAM, ACCORDING TO ROBIN SHIRLEY, IS 'EXHAUSTIVE IN PARAMETER SPACE'. I HAVE LIMITED THE NUMBER OF SOLUTIONS TO 10, SINCE EACH SOLUTION 'INDEXES' ALL OF THE INPUT LINES, THE CORRECT CELL SHOULD, MOST LIKELY, BE A TRANSFORMATION OF THESE SOLUTIONS. 19. A REFINEMENT PROGRAM FOR THE CRYSTAL METRIC, WHICH WILL ALLOW FOR VARIOUS 'SYSTEMATIC ERRORS' IN THE EXPERIMENT. BOTH APPLEMAN AND LSQ85 ASSUME THE ERRORS OF THE EXPERIMENT ARE RANDOM (THAT THERE ARE NO SYSTEMATIC ERRORS), WHILE THIS CODE ALLOWS VARIATIONS TO CORRECT FOR SYSTEMATIC ERRORS. 20. A PARTICLE SIZE/MICROSTRAIN PROGRAM FROM J. COHEN. CODES FOR DATA ENTRY AND MODIFICATION, LINE BROADENING, AND WARREN AVERBACH ANALYSIS. DECONVOLUTES BROADENED AND REFERENCE PEAK PROFILES AND SUBSEQUENTLY SEPARATES THE SIZE AND STRAIN EFFECTS. THE NUMBER OF DATA POINTS OVER THE PEAK IS LIMITED TO 121 (131). 21. A ROUTINE, DEVELOPED AT MRL/PSU FOR TRANSFER OF FULL SPECTRA AND D-I SET OF DATA FROM PARTICULAR INSTRUMENTS TO THE MICROVAX. THE COMMUNICATION IS ONE ASPECT, BUT THEN THE FORMAT CODES OF EACH MANUFACTURER MUST BE INDIVIDUALLY CONSIDERED WITH DIFFERENT SOFTWARE. 22. WERNER'S INDEXING PROGRAM. SINCE THIS CODE COULD TAKE 1000-3000 SECONDS, FOR SOME CASES, IT IS STRONGLY SUGGESTED THAT VISSER'S ITO BE INITIALLY USED. THE FILES WHICH ARE CREATED BY THAT PROGRAM (VISSER-ITO) CAN BE READ BY THIS PROGRAM, BUT NOT VICE-VERSA. IT IS A MATHEMATICAL METHOD FOR A TRIAL-AND-ERROR INDEXING METHOD FOR X-RAY POWDER DIFFRACTION PATTERNS. IT WILL HANDLE ALL SYMMETRIES--BUT THE TIMES FOR MONOCLINIC AND ANORTHIC CAN BE QUITE LONG. IT IS SUGGESTED THAT THE VISSER (ITO) INDEXING PROGRAM BE TRIED INITIALLY, AND IF NOT SUCCESSFUL, THEN THIS CODE BE UTILIZED. DATA FROM VISSER'S INDEXING PROGRAM CAN BE READ HERE. THIS CODE SEEMS TO WORK WELL ON HIGH SYMMETRY SYSTEMS. THE PROGRAM, ACCORDING TO ROBIN SHIRLEY, IS 'SEMI-EXHAUSTIVE IN INDEX SPACE'. 23. A SET OF INTERACTIVE COMPUTER PROGRAMS TO ASSIST IN X-RAY DIFFRACTION PHASE ANALYSIS. THE SELECTION OF PATTERNS CAN BE DONE QUICKLY EITHER BASED ON CHEMISTRY OR D-SPACINGS. THE OPTIONAL OUTPUT OF 'CARD' FORMAT OF ENTRIES IN THE FILE ALLOWS VIEWING OF PHASES. DATA FROM THE JOHNSON/ VAND SEARCH/MATCH PROGRAM CAN BE READ HERE. THIS SERIES OF PROGRAMS HAS A VERY NICE FEATURE TO DISPLAY A SERIES OF 'STANDARDS' VS THE 'UNKNOWN'. 24. A PROGRAM FOR THE EVALUATION OF CRYSTALLOGRAPHIC DATA, WHICH IMPROVE THE DATA COMPILATIONS OF THE NBS CRYSTAL DATA CENTER AND THE JCPDS-- THE INTERNATIONAL CENTRE FOR DIFFRACTION DATA. THIS PROGRAM COMPONENTS INCLUDE CALCULATION OF STANDARD CELLS AND SPACE GROUPS, DETERMINATION OF METRIC SYMMETRY, CHECKING THE DATA FOR CONSISTENCY, GENERATION OF D-SPACING AND INDICES, AND THE ANALYSIS OF POWDER PATTERNS WITH CALCULATIONS OF FIGURES OF MERIT. 25. A PROGRAM FOR THE IDENTIFICATION OF MULTIPHASE MIXTURES FROM A STATISTICAL ANALYSIS OF THE REFERENCE PATTERNS AND THE UNKNOWN PATTERN USING A LEAST SQUARES METHOD. THIS CODE CONSISTS OF THREE OPTIONS, XRD SEARCH, XRD SORT, AND XRD LEAST SQUARES. THIS PRESENT DATABASE IS ONLY THE FEP (MINI-COMMON PHASES) FILE OF THE JCPDS-ICDD. THE CODE IS FROM REX CLAYTON OF IFDC. 26. A SERIES OF VERY SMALL UTILITIES TO CALCULATE SIMPLE USEFUL FUNCTIONS THAT ARE COMMONLY NECESSARY IN X-RAY POWDER DIFFRACTION. INCLUDED HERE ARE: 1 D TO 2-THETA, Q, AND SIN SQUARED THETA 2 2-THETA TO D, Q, AND SIN SQUARED THETA 3 Q TO 2-THETA, D, AND SIN SQUARED THETA 4 SIN SQUARED THETA TO D, Q, AND 2-THETA 5 DELTA D VS D 6 I (PEAK) VS I (INTEGRATED) 7 I (VARIABLE SLIT) VS I (FIXED SLIT) 8 I (LP) VS THETA 9 RESOLUTION 10 ATOMIC WEIGHTS, VOLUME, AND DENSITY 11 CALCULATION OF MASS ABSORPTION FOR PHASES 12 CONTAMINATION LINE CALCULATION 13 QUADRATIC FORMS 14 EXTRAPOLATION FUNCTIONS 15 SIN (THETA) / LAMBDA 16 RUN THE SCHERRER EQUATION 17 MULTIPLICITY FACTORS 18 PARTICLE SETTLING RATE 19 OPTICAL 20 CODENS 21 DIFFRACTOMETER ERRORS 22 COMPUTE ANGLE BETWEEN PLANES 23 SHOW THE EFFECTS OF RESOLUTION ON PEAKS 24 LOOK UP SPACE GROUPS (NUMBER TO SYMBOL) 25 CONVERT REAL CELL/RECIPROCAL CELL 26 LOOK UP SPACE GROUPS (SYMBOL TO NUMBER) 27 GIVE SPACE GROUPS VS PROPERTY 28 RUN VARIOUS VECTOR SPACE UTILITIES 29 RUN NRCVAX INTERACTIVE POWDER REFINEMENT PROGRAM 30 CREATE A LIST OF NUMBERS FOR ACCESS TO THE CDROMs 31 CONVERT WEIGHT PERCENT OXIDES TO WEIGHT PERCENT ELEMENTS 32 PERFORM HEXAGONAL/RHOMBOHEDRAL CONVERSIONS 33 CALCULATE D'S AND I/Io 34 CALCULATE MU ON RHO FOR PHASES 35 RUN VARIOUS CELL DETERMINATION UTILITIES 36 SHOW SYMMETRY EQUIVALENT MILLER INDICES 27. THIS CODE CALCULATES COMPLETE 0NE-DIMENSIONAL X-RAY POWDER DIFFRACTION PROFILES FOR SEVERAL BINARY MIXED-LAYER CLAY SYSTEMS WHOSE COMPONENT LAYERS ARE CENTROSYMMETRIC: THAT IS, THOSE WITH 2:1 LAYERS. THE OUTPUT DUPLICATES THE XRD PATTERN FOR A PREFERENTIALLY ORIENTED SAMPLE--ONLY BASAL REFLECTIONS APPEAR. THE PROGRAM ALLOWS THE USER TO INCLUDE VARIATIONS IN CHEMICAL COMPOSITION, TYPE OF INTERLAYER MATERIAL (GLYCOL, WATER), TYPE OF LAYER STACKING SEQUENCE (RANDOM, ORDERED) AND THICKNESS OF DIFFRACTION DOMAINS (CRYSTALLITE SIZE). THE ORIGINAL CODE WAS WRITTEN BY BOB REYNOLDS, CONVERTED BY DAVE PEVEAR, AND LOCALLY MODIFIED BY KATE SCHULTZ. 28. THIS CODE IS THAT OF ROB PANGBORN FOR SIZE/MICROSTRAIN ANALYSIS. 29. THESE PROGRAM COMPRISE A SYSTEM UNDER DEVELOPMENT AT IFDC FOR THE RESOLUTION OF QUALITATIVE XRD DATA AND QUANTITATIVE XRF DATA USING LINEAR PROGRAMMING TECHNIQUES AND A DATABASE OF KNOWN MINERALOGICAL COMPOSITIONS. THE PROGRAMS HAVE LITTLE VALUE AS A 'BLACK BOX', BUT ARE A HELPFUL AID TO A SKILLED MINERALOGIST OR GEOLOGIST. 30. LCLSQ--MARK VI---A LEAST SQUARES REFINEMENT OF CRYSTALLOGRAPHIC LATTICE PARAMETERS---INCLUDING SYSTEMATIC CORRECTION PARAMETERS (PRESENTLY 1) ABSORPTION ERROR 2) BACK REFLECTION SHRINKAGE ERROR AND 3) ECCENTRICITY ERROR. BOTH APPLEMAN AND LSQ85 ASSUME THE ERRORS OF THE EXPERIMENT ARE RANDOM (THAT THERE ARE NO SYSTEMATIC ERRORS), WHILE THIS CODE ALLOWS VARIATIONS TO CORRECT FOR SYSTEMATIC ERRORS. 31. A STRESS/STRAIN PROGRAM UTILIZING FULL PROFILES FROM BRAD ROOF. THE PROGRAM UNFOLD IS DESIGNED TO TAKE STEP-SCAN DATA OBTAINED FROM AN EXPERIMENTAL X-RAY DIFFRACTION PROFILE, PROCESS IT, AND SUPPLY INFORMATION FOR THE INTEGRAL BREATH, THE FOURIER COEFFICIENT, AND THE SECOND MOMENT ABOUT THE CENTROID METHODS OF LINE BROADENING ANALYSIS. WHICH PIECES OF INFORMATION TO ACCEPT OR REJECT IS THE USER'S OPTION. COMPUTER GRAPHICS ROUTINES ALLOW PRESENTATION OF THE FINAL RESULTS FOR THE USER. THIS CODE EXPECTS THE DATA TO BE IN FILE OF LESS THAN 512 POINTS FOR BOTH THE REFERENCE (STANDARD) AND THE 'UNKNOWN' PEAK. SINCE COHEN'S CODE IS SET UP FOR 121 POINTS, THE DATA PRODUCED FOR COHEN'S CODE, CAN BE USED HERE. 32. A PROGRAM TO CALCULATE THE POWDER PATTERN FROM YVON, JEITSCHKO, AND PARTHE THAT IS SIMILAR TO POWDER. A COMMON FROM END FOR BOTH PROGRAMS IS USED. THIS PROGRAM IS CALLED 'LAZY PULVERIX' 33. THIS PROGRAM (ORTEP) IS USED TO PRESENT A GRAPHICAL REPRESENTATION OF THE ATOMS WITHIN A CELL. IT CAN GIVE STEREO VIEWS (FOR THOSE WHO CAN SEE THEM !) OF THE CELL FOR VIEWING. THIS OAK RIDGE THERMAL ELLIPSOID PLOT PROGRAM WILL PRESENT ON THE VT240/241 EITHER A SINGLE OR STEREO VIEW OF THE ATOMS WITHIN THE UNIT CELL, WITH HIDDEN LINES REMOVED. 34. PODEX---A LEAST SQUARES REFINEMENT OF CRYSTALLOGRAPHIC LATTICE PARAMETERS---INCLUDING SYSTEMATIC CORRECTION PARAMETERS AND WEIGHTING SCHEMES USING INTENSITIES. BOTH APPLEMAN AND LSQ85 ASSUME THE ERRORS OF THE EXPERIMENT ARE RANDOM (THAT THERE ARE NO SYSTEMATIC ERRORS), WHILE THIS CODE ALLOWS VARIATIONS TO CORRECT FOR SYSTEMATIC ERRORS. 35. TAUPIN INDEXING PROGRAM. THIS PROGRAM CAN TAKE HOURS TO COMPLETE, BUT WILL INDEX ALL SYMMETRIES FROM CUBIC TO ANORTHIC (BUT ALWAYS STARTS AT CUBIC!). IT IS SENSITIVE WITH REGARD TO TOLERANCE OF INACCURACY AND WITH REGARD TO SPURIOUS LINES. THIS PROGRAM, ACCORDING TO ROBIN SHIRLEY, IS 'EXHAUSTIVE IN INDEX-SPACE'. 36. NAMOD (NAGOYA MOLECULAR DISPLAY) IS USED FOR DRAWING PERSPECTIVE DIAGRAMS OF MOLECULES FOR GRAPHIC DISPLAY OR PLOTTER. BALL-AND-STICK (OR WIRE) MODELS ARE DRAWN BY THIS PROGRAM. THIS PROGRAM IS SIMPLIER TO USE THAN ORTEP. ALTHOUGH IT WAS DESIGNED FOR ORGANIC MOLECULES, INPUT OF COORDINATES OF INORGANIC STRUCTURES (DERIVED FROM THE POWDER PROGRAM, AND VERIFIED USING THE PROGRAMS FOR MODEL) CAN PRODUCE VERY REMARKABLE DRAWINGS. WE HAVE CURRENTLY INTERFACED THIS MODULE IN THE XRD SYSTEM, THROUGH THE POWDER AND MODEL MENUS. 37. THE NBS/SANDIA/ICDD ELECTRON DIFFRACTION DATABASE CONTAINS WHAT THE AUTHORS BELIEVE IS THE ONLY COMPLETE COLLECTION OF INORGANIC COMPOUND DATA STRUCTURED FOR PHASE IDENTIFICATION. SINCE THE DATABASE WAS DESIGNED ESPECIALLY FOR ELECTRON DIFFRACTION ANALYSIS, IT IS NOT EXPECTED TO WORK WELL FOR TRADITIONAL X-RAY DIFFRACTION ANALYSIS WHERE HIGH PRECISION DATA FOR BOTH PEAK POSITION AND INTENSITY ARE OBTAINED. THE COMPUTER DATA FOR 71,142 ENTRIES (59,612 HAVE UNIT CELL AND SPACE GROUPS) INCORPORATING HIGH D-SPACING REFLECTION, ARE VERY DIAGNOSTIC FOR ELECTRON DIFFRACTION SEARCH/MATCH IDENTIFICATION. 38. THE JCPDS-ICDD PDF FILE CAN BE DISPLAYED WITH EITHER PDF-1 (USING THE GOEHNER/GARBAUSKAS PROGRAMS), OR WITH THE MAGNETIC TAPE (PDF-2) USING CODES DEVELOPED BY MARK HOLOMANY AND DICK HARLOW, OR WITH THE CDROM-PDF-2 USING THE CODES DEVELOPED BY MARK HOLOMANY. THE CHOICE OF WHICH OF THESE ARE USED DEPENDS ON THE LICENCE FROM THE JCPDS-ICDD. 39. THE POWDER SUITE OF PROGRAMS. THIS SOFTWARE IS A PACKAGE OF COMPUTER PROGRAMS DESIGNED FOR INTERACTIVE AND LIMITED BATCH PROCESSING OF POWDER DIFFRACTION DATA. THIS PACKAGE CONSISTS OF A NUMBER OF COMPUTER PROGRAMS FOR 'LOGIC SEARCHES', 'COMPARISONS OF TRACES', 'MANIPULATION OF TRACES', AND 'MATCHING OF UNKNOWN PATTERNS'. 40. ALLAN BROWN'S SOFTWARE IS FOR LEAST SQUARES REFINEMENT OF POWDER PATTERNS. A LEAST SQUARES REFINEMENT OF CRYSTALLOGRAPHIC LATTICE PARAMETERS---INCLUDING SYSTEMATIC CORRECTION PARAMETERS AND WEIGHTING SCHEMES USING INTENSITIES. BOTH APPLEMAN AND LSQ85 ASSUME THE ERRORS OF THE EXPERIMENT ARE RANDOM (THAT THERE ARE NO SYSTEMATIC ERRORS), WHILE THIS CODE ALLOWS VARIATIONS TO CORRECT FOR SYSTEMATIC ERRORS. 41. SHADOW IS A PROFILE FITTING PROGRAM FOR USE WITH X-RAY POWDER DIFFRACTION DATA. THIS PROGRAM WILL DETERMINE THE BACKGROUND, PERFORM PEAK FINDING AND REFINE THE PARAMETERS DESCRIBING THE DIFFRACTION PROFILES. SHADOW'S THREE MAIN PROGRAM FUNCTIONS WILL RETURN THE PARAMETERS OF INTEREST FOR THEIR RESPECTIVE OPERATION AND WILL OPTICALLY PRODUCE PLOT FILE OUTPUT. 42. A SERIES OF FILE CONVERSION ROUTINES DEVELOPED AT MRL/PSU FOR CHANGING THE FORMAT OF INSTRUMENTAL FILES INTO THE MRL/PSU FILE FORMAT USED IN THIS XRD SYSTEM. 1 CONVERT SIEMENS *.RAS FILES TO *.ASC FILES 2 CONVERT PHILIPS 3720 *.RD FILES TO *.ASC FILES 3 CONVERT MRL PHILIPS 3600 *.RD FILES TO *.ASC FILES 4 CONVERT ARCO SCINTAG *.SRD FILES TO *.ASC FILES 5 CONVERT MRL SCINTAG *.AS (FASTSCAN) FILES TO *.ASC FILES 6 CONVERT MRL SCINTAG *.SRD (STEPSCAN) FILES TO *.ASC FILES 7 CREATE A STANDARD (*.ADR) D-I FILE 8 CREATE A STANDARD (*.ASC) RAW DATA FILE 9 CONVERT RIGAKU DMAX-B *.RRD FILES TO *.ASC FILES 10 CONVERT ARCO RIGAKU DMAX-B *.APD FILES TO *.ASC FILES 11 CONVERT ARCO RIGAKU DMAX-B *.RDI FILES TO *.ADR FILES 12 CONVERT DUPONT *.POD FILES TO *.ADR FILES 13 CONVERT DUPONT *.DUP FILES TO *.ADR FILES 14 PLOT MULTIPLE *.ASC FILES 15 CONVERT MRL SCINTAG *.SRD (STEPSCAN) FILES TO *.XDA FILES 16 CONVERT MRL PHILIPS 3600 *.RD FILES TO *.XDA FILES 17 CONVERT AMOCO NICOLET *.X2 VAX BINARY FILES TO *.ADR FILES 18 CONVERT AMOCO NICOLET *.X1 VAX BINARY FILES TO *.ASC FILES 19 CONVERT AMOCO SCINTAG *.PK VAX BINARY FILES TO *.ADR FILES 20 CONVERT AMOCO SCINTAG *.RD VAX BINARY FILES TO *.ASC FILES 21 CONVERT PHILIPS/(DEC VAX) D-I APD 3720 FILES TO *.ADR FILES 43. A SERIES OF FILE CONVERSIONS ROUTINES DEVELOPED AT ALFRED FOR CHANGING THE FORMAT OF INSTRUMENTAL FILES INTO OTHER FILE TYPES. THIS CODE IS DIRECTLY FROM BOB SNYDER AND HAS NOT BEEN MODIFIED BY US. 44. THIS MENU CONSISTS OF FULL SPECTRA (PDF-3) SEARCH/MATCH TECHNIQUES FOR EITHER GRAPHICAL OR NUMERICAL SEARCHING. THE MATCHING STEP THAT IS FOUND IN OPTION 6 (GMQUANT) HAS BEEN INCLUDED ON THIS MENU.