UB Tools with Mesolite Data#

This tutorial demonstrates how to use the UB tools in NeuXtalViz to process MANDI Mesolite data (chemical formula \(\mathrm{Na_2Ca_2Al_6Si_9O_{30}\cdot 8H_2O}\)).

Step 1: Convert to Q#

In the Convert to Q tab:

  • Select the MANDI instrument.

  • Enter the IPTS and run numbers for the Mesolite dataset.

  • Set the minimum d-spacing and wavelength range as appropriate.

  • Provide the MANDI calibration file if needed.

  • Click Convert to Q to load the data and build the Q volume.

../_images/Mesolite_UB_convert_Q.png

Convert Mesolite data to Q for MANDI.#

Step 2: Find peaks#

Still in the Convert to Q tab:

  • Adjust the peak-finding parameters (maximum number of peaks, density threshold, minimum distance).

  • Click Find Peaks to locate Bragg peaks in the Q volume.

../_images/Mesolite_UB_find_peaks.png

Find Bragg peaks in the Mesolite Q volume.#

Step 3: Conventional cell#

In the UB tab:

  • Enter approximate lattice parameters for Mesolite.

  • Click Conventional Cell (or the corresponding button) to set up the initial unit cell based on these values.

../_images/Mesolite_UB_conventional_cell.png

Conventional cell for Mesolite on MANDI.#

Step 4: Index peaks#

In the Peaks tab:

  • Switch to the indexing sub-tab.

  • Click Index Peaks to index the peak list using the current UB and cell parameters.

../_images/Mesolite_UB_index_peaks.png

Indexing Mesolite peaks on MANDI.#

Step 5: Refine UB matrix#

Back in the UB tab:

  • Choose an optimization mode (for example, Orthorhombic).

  • Click Refine UB to refine the UB matrix against the indexed peaks.

../_images/Mesolite_UB_refine_UB.png

Refined UB matrix for Mesolite.#

Step 6: View indexed peaks#

In the Peaks tab:

  • Select a peak in the table to highlight it in the Q-space view.

  • Inspect the indexing and fit quality.

../_images/Mesolite_UB_view_peak.png

View and inspect an indexed peak for Mesolite.#

Step 7: HKL slice view#

In the Convert to HKL tab:

  • Choose a slice direction and coordinate.

  • Click Convert to HKL to generate a reciprocal-space slice.

../_images/Mesolite_UB_slice_view.png

HKL slice view for the refined UB.#

Step 8: Save UB#

Back in the Convert to Q tab:

  • Click Save UB to write the refined UB matrix to disk for use in subsequent analysis.

../_images/Mesolite_UB_save_UB.png

Save the refined UB matrix for Mesolite.#