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More info about MacDiff

Welcome to MacDiff!

Mac Diff is a programme for analysis and display of X-ray powder diffractogrammes on Apple Macintosh platforms. It is designed as a complement to the XRD applications distributed by Philips or Siemens and it is equipped with a GUI to facilitate user-friendly and interactive processing of XRD profiles. It offers conventional XRD profile-correction processes (e.g. outliers, smoothing, divergence, alpha2-stripping) and supports qualtiative and quantitative phase analysis. Moreover, by its programmable peak analysis (recording of intensities, peak areas, half widths, etc.) it offers an automated analysis of entire series of diffractogrammes. By means of peak fits the contributions of coinciding lines can be calculated. The user has at his disposal the capability of continuous measurement checks and the possibility to perform corrections as well (e.g. by manual or computed background adaptations). For peak indication the user has the option to employ variable peak data sets. High resolution hardcopies of the diffractogrammes can be produced. The standard single-scan formats (Philips-ADP or some Siemens-RAW, ASCII) are identified automatically. Data and plots can be exported to most of the available table-processing or vector-graphics programmes.

The applications of MacDiff range from routine analysis in sedimentology, especially clay minerals, over analysis of X-ray diffractogrammes of all types of rocks and minerals all the way to phase analysis of various crystalline substances.

MacDiff is freeware and is available to everyone free of charge. It may be copied and distributed without restrictions for non-profit and non-commercial use. All rights reserved. Usage at your own risk.

To use MacDiff successfully, please read the manual available in English or German language. If you want to look into changes since last versions read the MacDiff Release Notes.

MacDiff was continuously developed from 1991 to 2001. Since appearance of Mac OS X MacDIff's development was discontinued but it works in the Mac OS Classic mode. For all newer Leopard or Snow Leopard Macs as well as for Windows PCs MacDiff works in the SheepShaver Virtual Machine.

Contacting the Author:

Dr. Rainer Petschick
Institut für Geowissenschaften
Johann Wolfgang Goethe-Universität Frankfurt am Main
Altenhöferallee 1
60438 Frankfurt am Main
Germany
Tel. 069-798 40192

e-mail: Petschick@em.uni-frankfurt.de


System requirements (2001)

MacDiff runs on a PowerMacintosh with 8 MB RAM minimum. However, 16 MB with colour monitor is recommended. RAM requirements are 3.5 MB minimum. Hard disk requirements are between 2 and 8 MB memory.

All Mac OS-systems older than 8.0 require the extension 'appearance extension' as well as the console 'appearance CDEV', which is available for downloading (name: 'Appearance Lib').

Minimum system:

Power Macintosh or first generation PPC-PowerBook (PPC 601) with 14" colour monitor (minimum 256 colours), system 7.1.2

Optimal system (required in particular for profile fit):

Power Macintosh or latest generation PPC-PowerBook (604c or G3) with 32 MB RAM minimum, 17 to 21" colour monitor (16 mio. colors), system 8.x

Developement (discontinued 2000)

The software was developed in the Visual Interactive Programming BASIC-environment of Mainstay. The code was converted to ANSI-C and compiled by CodeWarrior (today: Freescale).

Input - Output

You can read the following diffractogram files:

- Philips ".RD" - APD- VMS-Format
- Philips ".RD" - APD- MSDOS-Format
- Philips APD - ASCII-MSDOS-Format (APD-"View Scan")
- Philips APD - APD-UDF-ASCII-MSDOS-Format
- Siemens ".RAW" - RAW2-MSDOS-Format
- Siemens ".RAW" - New RAW1 format
- Siemens ".RAW" - Old RAW format
- ".MDI" ASCII Text Format
- ".OUT" ASCII Text Format
- Sietronic ".CPI" ASCII Text Format
- Lauterjung ASCII Text format
- SCINTAG 2000 ASCIII Format


File must be a single-scan.
No more than 16768 single counts in one file.
Count limit: 1.000.000 (Counts higher than 1.000.000 will decreased to 10%).

You can read and write:

- Philips APD - APD-UDF-ASCII-MSDOS-Format
- ".MDI" ASCII Text Format
- Sietronic ".CPI" ASCII Text Format
- MacXFit of H.Stanjek, Freising, TU Munich
- Text-ASCII (angle, count [, base] - several delimiters possible)
- In MacDiff's native compact and fastest DIFF format (Version 2/3 or 4)

List of some features:

  • Up to ten colored diffractograms in undependend windows.
  • Up to seven multiple diffraction profiles showing in one diagram.
  • Max. 16.383 single data and max. 1.000.000 counts per step in one diagram.
  • Changable diffractogram size.
  • Changable line color, size and type.
  • Changable axis types (normal, inverted, square root, logarithmical, d-spacings).
  • Button bar for 20 frequently used program functions.
  • Base line removing.
  • Optimized fast drawing and screen redraw.
  • Mouse-sensitive zooming and scrolling.
  • Cursor sensitive angle-, d-value and count display.
  • High quality print, colored (if desired), optional logo.
  • Prints and saves lists of counts and and of all measuring data.
  • Import of "good-old" analog diffractogram plots via scanner or by digitizing table.
  • Import of scans of Debye-Scherrer- or Guinier camera photos
  • Export vector graphics via clipboard or by PICT-files, also in 5 x resolution
  • Editable counts and base values.
  • Optional Debye-Scherrer like film image.
  • single or multi peak correction
  • Outlier and divergence filter, smoothing counts, alpha-2 stripping.
  • Simple math manipulations.
  • Changing K-Alpha-type on the fly.
  • Recalculation to other wavelengths/K-Alpha type and step size.
  • Determination of mean diffractograms from several profiles.
  • Diffractogram subtraction.
  • Base line determination (automatically or by drawable by user).
  • Base line can be saved (MacDiff file format).
  • Peak analysis by double click: d-value, counts, area, and FWHM as standard.
  • Peak Fitting (Gauss, div. Lorentz, Pearson VII, and Pseudo Voigt) - single fit or multi fit of up to 7 peaks.
  • Peak search routine.
  • Labels of single peaks.
  • About 30 optional peak parameter (i.e. half areas, integral widths).
  • Implemented JCPDS (PDF)-like database interface.
  • PDF-data can be imported.
  • Generates artificial (synthetical) diffractograms from database.
  • Comes with databases holding about 22.000 peaks of more than 500 rock-forming minerals.
  • Links a given peak to a peak database index for identifying.
  • Peak identify routine, also linkable to a peak database.
  • User defined analysis program to evaluate data of up to 32 peaks.
  • Semi-automatic processing by file sessions (batches of up to 255 profiles).
  • Reports of all peak data, exporting as TEXT-files.
  • Automatic FWHM calibration of five different peaks.

Example screenshots:

 

Picture: Analysis of Quartz (101) peak

Analysis of Quartz (101) peak

 

Picture: Peak database dialog

Peak database dialog (shown here: Alpha Quartz)

 

Picture: Detection of Corundum

Comparison of the measured profile with line graphs showing reflections as available in a peak database. Here: Detection of corundum.

Peak fit analysis of kaolinite (1) and chlorite (2) (3.58 and 3.54Å). Profile function (blue): Pseudo Voigt (split). Black: curve in common (envelope), grey: residuum curve, red: original data. Background removed. The peak data display shows the data of the 2nd peak (chlorite)

More about Peak fit analysis...

Three self updating windows for displaying and handling peak identify, report data and advanced peak info listings. They can be opened constantly.

Acknowledgements:

For all their critical remarks and for their help to improve MacDiff, many thanks to ...
 
H. Bartl (Frankfurt, Germany)
H. Barwood (Bloomington, Indiana, U.S.A.)
M. Beck (Golden, Colorado, U.S.A.)
B. Bookhagen (Potsdam, Germany)
G. Bormann (Kiel, Germany)
J. Brugger (Basel, Switzerland)
F. Butt (Oslo, Norway)
B. Diekmann (Potsdam, Germany)
P. Covert (Seattle, U.S.A.)
H. Cynn (Livermore, California, U.S.A.)
W. Ehrmann (Halle, Germany)
R. Ferrell (Oslo, Norway / Zürich, Switzerland / Batton Rouge, U.S.A.)
R. Ferreiro Mählmann (Basel, Switzerland)
F. Gingele (Warnemünde, Germany)
F. Girod (Lausanne, Switzerland)
H. Gorter (Eindhoven, The Netherlands)
H. Grobe (Bremerhaven, Germany)
U. Gronemann (BEB, Germany)
E. Hagen (Norway)
B. Haskell (Minneapolis, Minnesota, U.S.A.)
M. Herzog (Kronberg, Germany)
A. Kern (Frankfurt, Germany)
H. Kollmann (Frankfurt, Germany)
H. Krumm (Frankfurt, Germany)
S. Krumm (Erlangen, Germany)
G. Kuhn (Bremerhaven, Germany)
V. Kuhnert (Giessen, Germany)
H. LaViers (acpub.duke.edu)
Chao R. Li (U.S.A.)
B. Luckie (Mainstay, U.S.A.)
A. Menegatti (Zürich, Switzerland)
L. Morse (Pocatello, Idaho, U.S.A.)
J. Nakken (Oslo, Norway)
R. Oberhänsli (Potsdam, Germany)
H. Ortner (Innsbruck, Austria)
T. Pletsch (Hanover, Germany)
J. Rössler (Frankfurt, Germany)
Thanks for your 'peak fit' help and for your manual translation, Jochen!
M. Schrier (Berkeley, U.S.A.)
M. Schmith (Wilmington, North Carolina, U.S.A.)
H. Stanjek (Munich, Germany)
I. Steyer (Frankfurt, Germany)
M. Sturzenegger (Switzerland)
P. Talbot (Queensland, Australia)
M. Underwood (Columbia, Missouri, U.S.A.)
C. Vogt (Bremen, Germany)
L. Warr (Heidelberg, Germany)
J. Warren (Mitcham, Australia)
... and to all other users of MacDiff!

Rainer Petschick

 

To R.Petschick's Classic Software page

 

 

Webmaster, Di. 2011-03-08 16:08