Roadmap

List of ongoing, planned, and future software projects for the single crystal suite. This advances scientific [1] and technical capabilities [2] [3] [4].

%%{init: {'theme':'forest'}}%% timeline title Single Crystal Software Projects section SNS/HFIR Garnet project : Reduction planning : UB determination and refinement : Peak integration in reciprocal space : Order parameter tracking : Normalization and reconstruction of reciprocal space : Experiment planning Diffuse scattering project : Slice/cut-maker and viewer : Integrator and peak-fitter section SNS Goniometer offsets : Working algorithm : Workflow script section DEMAND EPICS upgrade : Scan viewer : NeXus file support : Updated four-cicle and two-axis workflows Automated single crystal diffraction : Bragg peak recognition : Automatic screening, alignment, and planning Polarized neutron diffraction : Initial data processing workflow : Standardized detector integration workflow section TOPAZ NVIDIA Index project : Browser-based interactive visualization : Automated Bragg peak identification Smart crystallography project : AI-analysis in reciprocal space : Integrated analysis platform section DEMAND/WAND² Peak resolution ellipsoids : Resolution calculator : Incorporation with detector integration section IMAGINE IMAGINE-X software : Automatic peak extraction and integration : Autoindexing peaks : Polarized data reduction : Structure down-selection and refinement section MANDI Lauenorm replacement : Wavelength-dependent spectrum corrections : MTZ file support section CORELLI/WAND² Peak integration : Reciprocal space integration with He³ tube : Intensity corrections section SNAP Single crystal integration : Reciprocal space integration : Intensity corrections : Garnet support

SNS/HFIR projects

These projects benefit the entire suite of single crystal diffraction instruments.

Garnet project

Contact: CIS

Ongoing

The garnet project aims to provide a standard single crystal graphical user interface for standard data reduction. This involves;

• Viewing and selecting experiment data for a reduction plan

• Loading a subset of data for UB determination and refinement

• Integrating peaks for structure analysis

• Normalizing data into a reciprocal space volume

• Tracking an order parameter following a peak

• Planning an experimental

Link: neutrons/garnet

Diffuse scattering GUI

Contact: CIS

Planned

The goal is to provide a more user-friendly tool for making and viewing slices and cuts from volumes of single crystal diffraction data. This would also allow user to integrate and fit data. Users currently rely on Mantid slice viewer that does not support rebinning previously histogrammed data.

Possible solutions: neutrons/Shiver https://nexpy.github.io/nexpy/

This tool would be a general tool for all single crystal diffraction experiments.

SNS projects

Project that benefits SNS instruments and Laue white-beam diffraction.

Goniometer offsets

Contact: CIS

Ongoing

Aims to provide a standard method for calibrating goniometer angles and sample centering from single crystal measurements. This allows users to improve data merging from unreliable goniometer settings due to dragging stick or sample slipping. It mainly benefits some SNS experiments.

DEMAND projects

Projects for the DEMAND instrument.

EPICS upgrade

Contact: CIS/instrument team

Planned

This project switches the data acquisition from SPICE to EPICS. This will involve ability to view scans and browse data. Data reduction will be modified to support NeXus file loading. The updated data loading should be similar to WAND² and will require a tool to do so.

Automated single crystal diffraction

Contact: instrument team

Ongoing

Automated Bragg peak recognition and with ability to screen, align, and plan four-circle experiments.

Publication:

[1]

Hao, Y.; Feng, E.; Lu, D.; Zimmer, L.; Morgan, Z.; Chakoumakos, B. C.; Zhang, G.; Cao, H. Machine-Learning-Assisted Automation of Single-Crystal Neutron Diffraction. J Appl Cryst 2023, 56 (2), 519–525. https://doi.org/10.1107/S1600576723001516.

Polarized neutron diffraction

Contact: CIS

Ongoing

The goal of this project is to provide a standarized workflow for reducing polarized neutron data to produce flipping ratios. A current tool exists developed in collaboration with a former postdoc and the CIS based on four-circle detector integration fitting peaks simultaneously.

Publication:

[2]

Marshall, M.; Billingsley, B. R.; Bai, X.; Ma, Q.; Kong, T.; Cao, H. Field-Induced Partial Disorder in a Shastry-Sutherland Lattice. Nat Commun 2023, 14 (1), 3641. https://doi.org/10.1038/s41467-023-39409-1.

DEMAND/WAND² projects

Single crystal projects for DEMAND and WAND² at HFIR.

Peak resolution ellipsoids

Contact: CIS

Backlog

For monochrmatic single crystal diffractometers, it is desirable to have a peak resolution calculator. The goal is to quantify the peak shapes from strong reflections and incorporate that with detector integration. This aims to give better integrated intensities to improve the structure refinement.

TOPAZ projects

Projects for the TOPAZ beamline.

NVIDIA Index project

Contact: instrument team

Ongoing

This project develops browser-based interactive visualization and other advanced single crystal tools. This includes automated Bragg peak identification.

Publications:

[3]

Bruhwiler, D.; Bruhwiler, K.; Hoffmann, C.; Kuhn, A.; Mensmann, J.; Messmer, P.; Moeller, P.; Morgan, Z.; Nagler, R.; Nienhaus, M.; Roemer, S.; Savici, A.; Tatulea, D.; Tucker, M. Rapid Browser-Based Visualization of Large Neutron Scattering Datasets; JACOW Publishing, Geneva, Switzerland, 2021; pp 2494–2497. https://doi.org/10.18429/JACoW-IPAC2021-TUPAB413.

[4]

Kilpatrick, M.; Bruhwiler, D.; Carlin, E.; Nagler, R.; Kuhn, A.; Tatulea, D.; Mensmann, J.; Nienhaus, M.; Messmer, P.; Roemer, S.; Savici, A. T.; Vacaliuc, B.; Hoffmann, C.; Tucker, M. G.; Morgan, Z.; Kohl, J. A. Interactive Automated Bragg Peak Identification with 3D Neutron Scattering Data. In Proc. IPAC’23; IPAC’23 - 14th International Particle Accelerator Conference; JACoW Publishing, Geneva, Switzerland, 2023; pp 5138–5141. https://doi.org/10.18429/JACoW-IPAC2023-THPM117.

Smart crystallography project

Contact: instrument team

Ongoing

This projects aims to perform advanced analysis of reciprocal space data and incorporation of visualization components into the Calvera platform.

Link: zjmorgan/NeuXtalViz

IMAGINE projects

Projects for the IMAGINE beamline.

IMAGINE-X software

Contact: CIS/instrument team

Ongoing

Associated with the detector upgrade, the goal of this project is to replace and improve the software to support automatic peak extraction and integration. This includes the autoindexing of peaks and support for polarized data reduction. Analysis efforts along this front include structure down-selection and refinement guided by the reduction and modeling of polarized data.

MANDI projects

Projects for the MANDI beamline.

Lauenorm replacement

Contact: CIS

Backlog

This project is to replace Lauenorm with wavelength normalization software based upon spectrum and detector efficiency corrections. This provides the most accurate observed structure factors. Possible solutions are to follow similar methods used at TOPAZ or CORELLI.

CORELLI/WAND² projects

Single crystal projects for CORELLI and WAND² with He³ tube/wire detectors.

Peak integration

Contact: CIS/instrument team

Ongoing

Project regarding integrating peaks from measurements performed with He³ tube/wire panels. This aims to provide reliable integrated intensities for structure analysis with appropriate intensity corrections.

SNAP projects

Projects for the SNAP beamline.

Single crystal integration

Contact: CIS

Planned

This project aims to provide SNAP with essential tools for single crystal structure analysis using rciprocal space integration. This will also develop appropriate intensity corrections and ultimately be supported by the Garnet software.