new_document

Create a new Match! document, similar to "File/New"

new_document

use_ref_db(name)

Switch to the reference database with name name, as specified in the Reference Database Library.
Note that changing the reference database using this command does not change the reference database permanently; the reference database selected by this command will be superseded next time a "File/New" or "File/Quit" command is run. If you would like to change the reference database permanently, you have to use the "Select" button in the "Reference Database Library" dialog.

use_ref_db("PDF-2 Release 2014")

set_default_wavelength(wavelength)

Sets the default wavelength (that is e.g. used when importing diffraction patterns that do not contain the wavelength information) to wavelength.

set_default_wavelength(1.541874)

set_default_abscissa(abscissa_type)

Sets the default abscissa to abscissa_type which can be 2theta, d or 1/d.

set_default_abscissa(2theta)

import(filename)

Loads/imports diffraction data from the file filename, where filename must include the full path to the file. If no wavelength information is given in the file, the default wavelength will be used.
If diffraction data are already present when the command is run, the new data will be imported as an additional diffraction pattern on top of the most recent pattern.

import("/Users/putz/quickstart.rd")

remove_pattern(index)

Deletes the additional experimental pattern index, where index=1 is the first additional pattern above the main ("anchor") pattern, index=2 is the next but one etc. .

remove_pattern(1)

add_to_pattern_below(index, use_relative_intensities, SampleID)

Adds the additional experimental pattern no. index to the pattern "below" (with regard to the pattern graphics).
use_relative_intensities determines if the intensity sum shall be calculated based on relative intensities (use_relative_intensities=1) or absolute intensities/counts (use_relative_intensities=0). SampleID is the name that shall be given to the resulting pattern (which will be added as a new additional pattern on top automatically).

add_to_pattern_below(1,1,"Quickstart plus Quartz")

subtract_from_pattern_below(index, use_relative_intensities, negative_intensities_treatment, SampleID)

Subtracts the additional experimental pattern no. index from the pattern "below" (with regard to the pattern graphics).
use_relative_intensities determines if the intensity difference shall be calculated based on relative intensities (use_relative_intensities=1) or absolute intensities/counts (use_relative_intensities=0). negative_intensities_treatment determines what Match! shall do in case of negative resulting intensity values:

• Keep negative intensities: negative_intensities_treatment=-1
• Set negative intensities to zero: negative_intensities_treatment=0
• Reverse (set to positive value): negative_intensities_treatment=1

subtract_from_pattern_below(1,1,0,"Quickstart without Quartz")

scale_pattern_counts(index, factor)

Multiplies all absolute intensity values (counts) of the experimental diffraction pattern index (with index=0 being the anchor pattern; index > 0 the corresponding additional pattern) with factor. This can be useful e.g. if the absolute intensity values of an experimental pattern are pretty high, which may cause problems e.g. in Rietveld refinement using FullProf.

scale_pattern_counts(0,0.5)

import_answerset(filename)

Import entry numbers from a so-called Match! answer set file (*.mta) specified by filename, and apply these numbers as restraints. As a result, the corresponding entries will be loaded into the candidate list in most circumstances.

import_answerset("/Users/putz/entries.mta")

add_peak(2θ,intensity,FWHM)

Adds a new peak at the position 2θ with relative intensity intensity (scaled to a maximum of 1000.0) and FWHM (full width at half maximum) FWHM.

add_peak(26.62,1000.0,0.15)

trim_pattern_left(2θ)

Crops the diffraction pattern on the left-hand side (at low 2θ-angles) at the angle 2θ<./p>

trim_pattern_left(10.0)

trim_pattern_right(2θ)

Crops the diffraction pattern on the right-hand side (at high 2θ-angles) at the angle 2θ.

trim_pattern_right(120.0)

increase_resolution(factor)

Increases the resolution of the experimental diffraction pattern by factor, by inserting interpolated data points. factor must be an integer value between 2 and 10.

increase_resolution(2)

decrease_resolution(number)

Reduces the resolution of the experimental diffraction pattern, by averaging the intensity values of number data points. number must be an integer value larger than 1.
Warning: Reducing the resolution of a diffraction pattern is only recommended in rare cases where the experimental data have been recorded with an extremely small step size, because otherwise the reduction will result in a significant loss of information.

decrease_resolution(2)

strip_K_alpha2

Removes ("strips") the features in the raw (profile) diffraction data that are caused by the α2 part in the X-ray radiation, so that only the features (peaks) that belong to the α1 part of the radiation remain.

strip_K_alpha2

import_background(filename)

Imports a pre-defined background from the file filename, e.g. a background file resulting from a FullProf calculation (*.bac).

import_background("/Users/putz/backg.bac")

subtract_background_automatic

Subtracts the so-called "background" (the parts of the diffraction pattern that do not belong to peaks). The background is normally determined automatically from the raw (profile) diffraction data.

subtract_background_automatic

subtract_background_zero_negative

Subtracts the background automatically, then sets all resulting negative intensity values to zero.

subtract_background_zero_negative

smooth_exp_raw_data_SavitzkyGolay(width,order,auto_determine)

Run raw data smoothing by applying the Savitzky-Golay algorithm with smoothing window width width (default value: 5) and a polynomial of order order (default value: 2). If auto_determine is =1, the width smoothing window will be calculated from the step size and the FWHM, if it is =0, the value given in width_smoothing_window will be used.

smooth_exp_raw_data_SavitzkyGolay(5,2,0)

smooth_exp_raw_data

Removes the noise from the diffraction pattern, by applying the Savitzky-Golay algorithm with default parameters.

smooth_exp_raw_data

find_peaks_normal(FWHM,sensitivity,auto_opt)

Searches for the peaks in the raw/profile diffraction data by applying the normal peak searching algorithm (based on second derivative minima), using the default FWHM (full width at half maximum) FWHM (typically a value between 0.05 and 0.3), the peak searching sensitivity sensitivity (given in percent, i.e. valid values are 0..100.0, where 100.0 means maximum sensitivity). Using the parameter auto_opt you can select if the peak searching sensitivity shall be optimized automatically (=1) or not (=0).

find_peaks_normal(0.1,86.0,1)

find_peaks_profile(FWHM,sensitivity,auto_opt)

Searches for the peaks in the raw/profile diffraction data by applying profile fitting in order to remove surplus peaks, using the default FWHM (full width at half maximum) FWHM (typically a value between 0.05 and 0.3), the peak searching sensitivity sensitivity (given in percent, i.e. valid values are 0..100.0, where 100.0 means maximum sensitivity). Using the parameter auto_opt you can select if the peak searching sensitivity shall be optimized automatically (=1) or not (=0).

find_peaks_normal(0.1,96.0,1)

correct_2theta_shift_automatic

Corrects a 2theta shift error (zero point error) automatically, based on an analysis of potential d/2d pairs of peaks.

correct_2theta_shift_automatic

correct_2theta_shift(degrees)

Shifts the zero point of the current diffraction data for degrees, e.g. in order to correct a potential zero point error.

correct_2theta_shift(-0.14)

correct_2theta_spec_displ_automatic

Correct the specimen displacement error automatically, based on an analysis of potential d/2d pairs of peaks.

correct_2theta_spec_displ_automatic

correct_2theta_spec_displ(T)

Corrects the specimen displacement error by T (T = -s/R).

correct_2theta_spec_displ(0.001)

automatic_raw_data_processing

Runs the automatic raw data processing, using the operations and parameters that are defined in the Raw data processing options.

automatic_raw_data_processing

internal_standard(entrynumber)

Use the phase/entry entrynumber as a standard for the correction of 2θ shifts and errors in the current diffraction pattern. The entrynumber can be given with or without the '-' characters.

internal_standard(96-101-1173)

selection_preset(name)

Use (apply) the restraints (selection criteria for entries) that are stored in the preset name.

selection_preset("Silicon compounds")

search-match

Run a search-match calculation, in order to get new/updated figure-of-merit (FoM) values that are a measure for the agreement between reference database entries and the experimental diffraction pattern.

search-match

pf-search-match

Run a profile-fitting search-match calculation, for qualitative phase analysis. In contrast to the "search-match" command mentioned above, no peak data are required. Instead, Match! adapts (fits) both the 2theta shift as well as the intensity scale factor for a profile calculated from each candidate entry from the reference database. Afterwards, the candidate entries are ranked with regard to their best agreement with the experimental pattern (Rwp).

pf-search-match

add_entry(entrynumber)

Loads the phase/entry entrynumber into the candidate list. The entry will be added even if its figure-of-merit value is lower than the minimum figure-of-merit, and despite of any restraints selection criteria that might not be fulfilled. The entrynumber can be given with or without the '-' characters.

add_entry(96-900-7499)

unify

If there are several entries describing the same phase in the candidate list, all but the best-matching one will be removed, so that only a single entry remains for each phase.

unify

mark_first_entry

Marks the first entry (line) in the candidate list, which typically contains the best-matching entry.

mark_first_entry

import_selection_criteria(filename)

Loads selection criteria (restraints) from the file filename. Selection criteria can be saved in a file using the command "File/Export/Selection criteria".

import_selection_criteria("/Tmp/sel.mss")

select_matching_automatic

Select the matching phases automatically. This command performs repeated selections of the best-matching entry at the top of the candidate list followed by updates of the figure-of-merit (FoM) values of the remaining entries (residual searching), until the FoM-value of the resulting new best-matching entry has fallen below the minimum value defined in the search-match options.

select_matching_automatic

select_first_entry_as_matching

Selects the currently best-matching entry (i.e. the entry at the top of the candidate list) as "matching".

select_first_entry_as_matching

automatic_rietveld_refinement

Performs a Rietveld refinement of the most important parameters automatically. The selection of parameter sets for the automatic Rietveld refinement can be defined using the corresponding window.

automatic_rietveld_refinement

automatic_rietveld_refinement_for_quantitative_analysis

Runs an automatic Rietveld refinement of the most important parameters as described above. If the calculation was successful, the "Composition" tab will be shown, displaying the analysis result as pie chart graphics.

automatic_rietveld_refinement_for_quantitative_analysis

crystallite_size_estimation(name_of_standard,Scherrer_constant)

Estimates the crystallite size by application of the Scherrer formula, using the instrument standard name_of_standard and Scherrer_constant. The result will be given in the report.

crystallite_size_estimation("LaB6",0.94)

finish

Runs the "Finishing" actions that are defined at the bottom of the Batch page of the "Options"-dialog.

finish

close

Closes Match! (equivalent to "File/Quit").

close

set_sample_id(name)

Sets the sample ID of the current diffraction pattern to name.

set_sample_id("Sample ABC")

set_sample_date_time(date_time_info)

Sets the sample date and time information of the current diffraction pattern to date_time_info.

set_sample_date_time("02.12.2010, 3:12 p.m.")

view_report

Displays the report.

view_report

save_peak_residuals(filename)

Saves the peak residuals (i.e. the peak intensities that are not covered by identified phases) to the file filename. File format is two columns (d-value intensity), with one peak per line.

save_peak_residuals("/Home/residuals.dif")

save_document(filename)

Saves the current Match! document to the file filename (equivalent to "File/Save as...").

save_document("/Docs/doc.mtd")

export_pattern_graphics(filename, format, width, height, rotate)

Saves (exports) the current pattern graphics to the file filename, using the file format format, with width width (number of points) and height height. The picture can be rotated by 90 degress by setting rotate to "1", no rotation is applied by giving "0".
Available file formats are:

• JPEG (*.jpg): format = "JPG"
• Scalable vector graphics (*.svg): format = "SVG"
• Portable Network Graphics (*.png): format = "PNG"
• Windows Bitmap (*.bmp): format = "BMP"
• Portable Bitmap (*.pbm): format = "PBM"
• Portable Graymap (*.pgm): format = "PGM"
• Tagged Image File Format (*.tif): format = "TIFF"
• X11 Bitmap (*.xbm): format = "XBM"
• X11 Pixmap (*.xpm): format = "XPM";

export_pattern_graphics("/Docs/pattern.jpg", JPG, 1024, 768, 1)

set_y-axis_scaling(scaling)

Sets the scale of the y-axis (intensity axis) to scaling.
Available scalings are:

• Relative intensities scaled to a maximum of 1000.0: scaling = "IREL"
• Counts (absolute intensities): scaling = "CTS"
• Logarithm of relative intensities: scaling = "LOG_IREL"
• Logarithm of counts (absolute intensities): scaling = "LOG_CTS"
• Square root of relative intensities: scaling = "SQRT_IREL"
• Square root of counts (absolute intensities): scaling = "SQRT_CTS"

set_y-axis_scaling(CTS)

export_profile_data(filename)

Exports the experimental profile data to the file filename (equivalent to "File/Export/Profile data"). File format is two columns (d-value intensity), with one data point per line.

export_profile_data("/putz/profile.dat")

export_profile_data_2theta_I(filename, wavelength)

Exports the experimental profile data to the file filename (equivalent to "File/Export/Profile data"). File format is two columns (2θ intensity), with one data point per line. The 2θ values are calculated from the d-values using wavelength.
If you omit the second parameter "wavelength", Match! will use the current experimental pattern's wavelength or (if this is not available) the default wavelength.

export_profile_data_2theta_I("/putz/profile.dat",1.541874)

export_profile_data_index(index, filename)

Exports the experimental diffraction pattern index (profile data) to the file filename (equivalent to "Pattern menu /Export profile data"). File format is two columns (d-value intensity), with one data point per line.
index=0 is the anchor pattern, index>0 the corresponding additional pattern.

export_profile_data_index(0,"C:\Temp\result.dat")

export_profile_data_2theta_I_index(index, wavelength, filename)

Exports the experimental diffraction pattern index (index=0: anchor pattern) into a 2-column file filename as 2θ vs. intensity, where the 2θ values are calculated from the d-values using wavelength.

export_profile_data_2theta_I_index(0,1.541874,"C:\Temp\result.dat")

export_background(filename)

Exports the current background curve to the file filename (equivalent to "File/Export/Background"). File format is two columns (d-value intensity), with one data point per line.

export_background("/User/bgr.dat")

export_peak_data(filename, format)

Saves (exports) the current experimental peak data to the file filename, using the file format file format format.
Available file formats are:

• Peak list (2 columns: d-value I) (*.dif): format = "DDIF2"
• Peak list (2 columns: 2theta I) (*.dif): format = "THDIF2"
• Peak list (3 columns: d-value I FWHM) (*.dif): format = "DDIF3"
• Peak list (3 columns: 2theta I FWHM) (*.dif): format = "THDIF3"
• Stoe peak data (*.pks): format = "PKS"

export_peak_data("/putz/peaks.dif", DDIF2)

export_peaklist(filename, format)

Saves (exports) the current contents of the peak list to the file filename, using the file format file format format.
Available file formats are:

• HTML (*.htm): format = "HTML"
• Text file (*.csv): format = "CSV"
• PDF (*.pdf): format = "PDF"

export_peaklist("/putz/peaklist.pdf", PDF)

export_entry_data(entrynumber, filename, format)

Exports the full entry data of reference database entry no. entrynumber to the file filename, using the file format format. This command is equivalent to "File/Export/Entry data"). The entrynumber can be given with or without the '-' characters. Entries originating from the ICDD PDF or ICSD databases cannot be exported using this command.
Available file formats are:

• CIF (crystallographic information file): format = "CIF"
• ASCII-Text: format = "TXT"
• HTML: format = "HTML"

export_entry_data(96-900-7499, "/Users/putz/Documents/entry_969007499.txt", TXT)

export_reference_pattern(entrynumber, filename, format)

Exports the diffraction pattern of reference database entry no. entrynumber to the file filename, using the file format format. This command is equivalent to "File/Export/Reference pattern"). The entrynumber can be given with or without the '-' characters. Entries originating from the ICDD PDF or ICSD databases cannot be exported using this command.
Available file formats are:

• Peak list (2 columns: d intensity) (*.dif): format = "DIF"
• Stoe peak data (*.pks): format = "PKS"

export_reference_pattern(96-900-7499, "/Docs/entry_969007499.pks", PKS)

export_candidatelist(filename, format)

Exports the current contents of the candidate list to the file filename, using the file format format. This command is equivalent to "File/Export/Candidate list"). Available file formats are:

• HTML (*.htm): format = "HTML"
• Text file (*.csv): format = "CSV"
• PDF (*.pdf): format = "PDF"

export_candidatelist("/putz/candidates.pdf", PDF)

export_matchlist(filename, format)

Exports the current contents of the match list to the file filename, using the file format format. This command is equivalent to "File/Export/Match list"). Available file formats are:

• HTML (*.htm): format = "HTML"
• Text file (*.csv): format = "CSV"
• PDF (*.pdf): format = "PDF"

export_matchlist("/putz/matchlist.htm",HTML)

print_pattern_graphics(width, height, rotate)

Prints the current pattern graphics to the current default printer, with width width (number of points) and height height. The picture can be rotated by 90 degress by setting rotate to "1", no rotation is applied by using "0" instead.

print_pattern_graphics(1024,768,1)

print_peaklist

Prints the contents of the peak list to the current default printer.

print_peaklist

print_candidatelist

Prints the contents of the candidate list to the current default printer.

print_candidatelist

print_matchlist

Prints the contents of the match list to the current default printer.

print_matchlist

print_report

Prints the current report to the current default printer.

print_report

print_entry_data(entrynumber)

Prints the contents of the reference database entry no. entrynumber to the current default printer. The entrynumber can be given with or without the '-' characters. Entries originating from the ICDD PDF or ICSD databases cannot be printed using this command.

print_entry_data(96-900-7499)