RRUFF and AMCSD files

All the RRUFF and AMCSD data files can be downloaded as ZIP folders at File Download. Here we provide a description of the type of folders, their content and other useful information.

Chemistry files

Type of folders:

  • Microprobe_Data.zip: Excel file containing the microprobe experimental conditions, calibration data, analytical results, and corresponding chemistry calculations.
  • Reference_PDF.zip: PDF file summarizing the microprobe results.

Ascii file name format:

The file names contain information about the analysis:

Abelsonite__R070007-2__Chemistry__Microprobe_Data_Excel__3abfb1a6549f7b9263f4f0d47b41

  • Mineral Name
  • RRUFF ID
  • Type of analysis: Chemistry
  • Type of data: Microprobe _Data
  • File format: Excel
  • Internal ID

Raman Files

Type of folders:

  • LR-Raman.zip: Ascii text files of raw unoriented broad scan Raman spectral profiles. We define broad scans as those that go past 1400 cm-1. These profiles may contain spectral artifacts that are not related to Raman excitation, such as peaks that are due to fluorescence effects, with the goal to actually preserve them.
  • excellent_oriented.zip: Ascii text files of excellent oriented high-resolution raw and processed Raman spectra.
  • excellent_unoriented.zip: Ascii text files of excellent unoriented high-resolution raw and processed Raman spectral profiles.
  • fair_oriented.zip: Ascii text files of fair oriented high-resolution raw and processed Raman spectral profiles.
  • fair_unoriented.zip: Ascii text files of fair unoriented high-resolution raw and processed Raman spectral profiles.
  • poor_unoriented.zip: Ascii text files of poor unoriented high-resolution raw and processed Raman spectral profiles.
  • unrated_oriented.zip: Ascii text files of unrated oriented high-resolution raw and processed Raman spectral profiles.
  • unrated_unoriented.zip: Ascii text files of unrated oriented high-resolution raw and processed Raman spectral profiles.

Ascii file name format:

The file names contain information about the analysis:

Akermanite__R061085-3__Raman__514__90-000__ccw__Raman_Data_Processed__10a0f5eec5607e782723a58df339.txt

  • Mineral Name
  • RRUFF ID
  • Technique: Raman or Broad Scans
  • Laser wavelength
  • Orientation (Rotation angle from fiducial mark + Rotation Angle Direction )
  • Processing (Raw or Processed)
  • Internal ID

Comments:

  • Raman profiles may be trimmed to remove low wavenumber intensities that are clearly altered by a Rayleigh filter. Significant cosmic ray signals may also be removed.

Quality:

  • Excellent: Indicates a profile that reliably can be used as a standard, usually with a low signal-to-noise ratio. Note that a low signal-to-noise ratio can still be exhibited by Raman profiles that are overwhelmed with fluorescence to the extent that a Raman signal is not even observed.

  • Fair: Indicates a profile that likely can be used to recognize a mineral or its mineral group, but unless it is the only profile that exists for this mineral, it should not be used as a standard. In the case of Raman, for instance, sometimes a mineral from a certain locality just won’t produce a better profile because of crystal quality or chemical influences. Usually these profiles have poorer signal-to-noise ratios than excellent profiles.

  • Poor: Indicates a profile that can’t be used to identify a mineral. They are included in the database because they can still be characteristic. For instance, minerals with the rocksalt structure such as galena do not produce Raman signals, but a poor spectrum is still characteristic. Maybe samples of a mineral species from a given locality exhibit characteristically poor Raman spectra, such as apatite from Panasqueira.

  • Unrated: Indicates a profile that has not been examined for its quality yet.

Orientation:

  • Oriented: Oriented samples for Raman spectroscopy are specimens that have been aligned along specific crystallographic directions so that the incident laser is parallel to a known direction, while the polarization direction (necessarily perpendicular) is parallel to another. The direction of the polarization is designated relative to a fiducial mark. The crystal is usually measured at several different orientations that are obtained by rotation of the crystal to known angles relative to the fiducial mark, while maintaining the orientation of the incident laser.
    • Rotation angle from fiducial mark: Measurements are usually collected at different sample orientations relative to a reference (fiducial) mark on the crystal surface. Typically, the angles of rotation are:
      • 0.000°
      • 45.000°
      • 90.000°
    • Rotation angle direction:
      • ccw: measurements were performed with rotation angles increasing in the counterclockwise (ccw) direction relative to the fiducial mark, while looking along the direction of the incident laser.
      • Depolarized: polarization of the detected light is orthogonal to that of the incident laser.
  • Unoriented: Unoriented samples for Raman spectroscopy are specimens whose crystallographic orientation is unknown with respect to the incident laser beam.

Processing:

  • Raw: Raw file profiles that originate from the RRUFF lab have not been altered by background removal algorithms. Profiles from other labs have not been altered by the RRUFF project, except for some cases of significant cosmic ray signals, or by trimming.

  • Processed: Processed file profiles are raw files that have had some sort of background removal. Calculated X-ray diffraction profiles are labeled as processed.

Infrared Files

Type of folders:

  • RAW.zip: Ascii text files of raw infrared spectra.

Ascii file name format:

The file names contain information about the analysis:

Actinolite__R040063-1__Infrared__Infrared_Data_RAW__9e8af6c9a901204223b4b1faa8ea.txt

  • Mineral Name
  • RRUFF ID
  • Technique: Infrared
  • Processing (Raw)
  • Internal ID

XRD Files

Type of folders:

  • DIF.zip: Ascii text files of the peak list from the powder diffraction experiment.
  • Refinement_Data.zip: Ascii text files of the indices (h, k, l) and intensities of the reflections.  
  • Refinement_Output_Data.zip: Ascii text files of the output from the refinement software.
  • XY_Processed.zip: Ascii text files of the calculated X-ray diffraction profile.
  • XY_RAW.zip: Ascii text files of the experimental X-ray diffraction profile.

Ascii file name format:

The file names contain information about the analysis:

Acanthite__R080016-1__Powder__Cell_Refinement_Data__1f9c36ad3c14a3d415ced6425140.txt

  • Mineral Name
  • RRUFF ID
  • Technique: Powder XRD
  • Type of file: DIF file | Cell_Refinement_Data | Cell_Refinement_Output_Data | Xray_Data_XY_Processed | Xray_Data_XY_RAW
  • Internal ID

AMCSD Files

Type of folders:

  • amc.zip: Standardized crystallographic data files that contain the full structural information for each entry, including unit-cell parameters, space-group symmetry, atomic coordinates, occupancy and displacement factors, and key metadata such as the chemical formula and reference citation. These files are formatted for easy import into crystallographic software, allowing users to visualize structures.
  • cif.zip: Ascii text files of   
  • dif.zip: Ascii text files of the tabular version of the crystallographic data

Ascii file name format:

The file names contain information about the analysis:

Actinolite__0001982.amc / Actinolite__0001982.cif / Actinolite__0001982.dif

  • Compound Name
  • AMCSD ID
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