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Pattern profiles

This page describes the "profile data" itself (the measured dataset) that PDIndexer handles, and how to load, display, and export it. Processing applied after loading — smoothing, background subtraction, and so on — is done in the Profile Parameter window. For the full list of supported file extensions, see File formats.

PDIndexer main window with a profile in the center and the profile and crystal lists on the left.

What a profile is

A profile is a one-dimensional "horizontal axis vs. intensity" dataset obtained from a powder diffraction measurement. The horizontal axis is expressed in one of the following ways, depending on the measurement geometry:

  • \( 2\theta \) (diffraction angle) for angle-dispersive diffraction (ordinary X-ray diffraction)
  • Energy for energy-dispersive measurements (white X-rays, SSD detection)
  • Flight time for the neutron time-of-flight (TOF) method
  • In every case, the data can also be handled internally after conversion to the lattice spacing \( d \) or the scattering vector \( q \)

The vertical axis is the diffraction intensity, which can be shown as Raw Counts or Count per Step (CPS), on either a linear or logarithmic scale (see Vertical Axis on the Main window page).

Supported input formats

File ▸ Read profile(s) loads PDIndexer's own format as well as output from other programs and generic text formats.

Extension Contents
pdi / pdi2 PDIndexer's native profile format (includes axis settings and processing information)
csv WinPIP output (comma-separated)
chi Fit2D output
tsv Tab-separated text
ras Rigaku (RAS) format
nxs NeXus format
npd / xbm / rpt (rpf) SSD (solid-state detector) raw data
Other text Any two-column angle (or d-value)–intensity text is generally readable

Reading generic text

Files stored as angle–intensity text can usually be read even if they are not one of the standard formats above. If the horizontal-axis type or the wavelength/energy cannot be determined, specify them in the Data Converter dialog described below.

The detailed specification of each format is collected in File formats.

How to load

Profiles can be loaded in several ways.

  • Menu — File ▸ Read profile(s). Multiple files can be selected at once.
  • Drag and drop — Drop files from Explorer onto the main window.
  • Watch Clipboard — When Option ▸ Watch Clipboard is enabled, profiles/crystals copied from other apps (e.g. IPAnalyzer or CSManager) are imported automatically.
  • Watch File — When Option ▸ Watch File is enabled and a folder is chosen with Set Directory to the watch, newly created pdi profile files in that folder are read automatically. This is convenient for real-time display during continuous measurement.

Aligning the horizontal axis automatically

Checking After reading profile, change horizontal axis switches the horizontal-axis display to match the newly loaded profile immediately after it is read.

Single Profile vs. Multi Profiles mode

Switch the display mode with Single/Multi Profile on the right side of the main window.

  • Single Profile — Loading a new profile replaces the previous data; only one profile is shown at a time.
  • Multi Profiles — Loaded profiles are overlaid. Use Increasing intensity by a profile to offset each profile's intensity slightly so that multiple curves are easier to distinguish. Enabling Change automatically color assigns a drawing color to each profile automatically.

Profile checklist

The Profile list on the left side of the main window shows all loaded profiles.

  • Only checked profiles are drawn in the central viewer. Use Check/Uncheck all to toggle them all at once.
  • Click the Color column to change the drawing color of each profile.
  • Reorder the entries in the list to adjust the overlay drawing order.
  • The list is disabled in Single Profile mode and shows multiple profiles in Multi Profiles mode.

More detailed profile settings (name, line style, smoothing, background subtraction, axis correction, profile operations, and so on) are made in the Profile Parameter window, opened by checking the Profile Parameter checkbox below the list.

Data Converter dialog

When you load a generic text file whose horizontal-axis type cannot be determined, or SSD (energy-dispersive) raw data, the Data Converter dialog opens so you can specify the horizontal axis of the data being read and its associated parameters.

Data Converter dialog with horizontal-axis settings, exposure time, and EDX options.

The dialog sets the following items.

Item Contents
Horizontal axis setting Specify the data's horizontal-axis type (X-ray wavelength/energy, 2θ, neutron TOF length/angle, etc.) and the matching source parameters.
Exposure time (per step) Exposure (measurement) time per data step, in seconds. It is used for the CPS conversion; values ≤ 0 are treated as 1.
Deconvolution Kα2 removal has moved to the Profile Parameter form. To remove it, select Kα1 as the X-ray source.
Low energy cutoff under For SSD data Discards the low-energy side of the EDX spectrum below the threshold (eV) at right.

When the horizontal-axis type is energy-dispersive (white X-rays, EDX), enter the energy-calibration coefficients of E = a₀ + a₁ n + a₂ n² (E: energy in eV, n: channel number) to convert channel numbers into energy. Click OK to apply the settings and convert the data, or Cancel to abort the import.

Exporting profiles

  • File ▸ Save profile(s) — Saves all loaded profiles in PDIndexer's native pdi2 format. Axis settings and processing information are preserved.
  • File ▸ Export the selected profile(s) — Exports the selected profile(s) in one of the following formats:
  • as CSV (comma separated values) file — comma-separated (angle, intensity)
  • as TSV (tab separated values) file — tab-separated
  • as GSAS file — GSAS (Rietveld) data format

Saving the figure

To save the rendered figure rather than the profile data, use File ▸ Copy to Clipboard or File ▸ Save as Metafile (EMF). EMF is a vector format that can be imported into PowerPoint and Word.