First WG Discussion

Notes from canSAS 2024 First Working Group Discussion Session

Includes:

• Information and Dissemination
• Sample Environments
• Grazing Incidence
• Reproducibility and Reliability

Information and Dissemination - Paul Butler (UD/NIST)

Notes pre-update

Discussion on Recruiting students and postdoc, increase participation

• Anna Sokolova (ANSTO): Today’s canSAS has no virtual attendance - How can more students and PostDocs be brought into the workshop?
• Mu-Ping Nieh (UConn): Suggestion to hold a workshop at University of Connecticut to draw in computer science and engineering students

Discussion on formalizing canSAS as an organization

• More formal organization with board and voting may make things more complicated
• International Scattering Alliance (ISA, Chair: Tim Snow, Treasurer: Andrew Jackson), Non-Profit in Sweden - holds and pays for domain names, membership subscriptions for ISA received from ESS, Uppsala University.
• No funding means that there are typical registration fees for longer canSAS workshop
• Currently no Donate button for ISA, registration underway
• Grants (e.g. NSF may pay for students to travel to canSAS meetings)

Notes from Updates

Current Activities

• Wiki
  • Access request to Paul Butler, will be approved. Some limits on who edits are needed otherwise bots overrun.
  • Major effort to upgrade
• Webpages
  • Moved to canSAS github.io
  • Simpler to add editors now
  • The domain cansas.org is now “owned” by ISA
• Mailing list
  • Mailman2 version had too high maintenance
  • Moved to Google Groups, mostly unused
  • SESANS using jicsmail, does not have a generic sign up page ( will look into this)
  • New attempt with MailMan3 in progress
• SAS Portal Project
  • Software page especially popular (7k/year, 65k/year visits on front page)
• new.smallangles.org - major refactor with updating and porting in process
• Github (cansas), mostly for data formats
• Tutorials, lots of interest, but no-one stepped up to do so under the canSAS organization
• Draft for resolution paper
• Will need help for determining services

Sample Environments - Nick Terrill (Diamond)

Notes from Updates

• Subgroup RheoSAS
  • Met with Anton Paar to discuss SAS-Rheometer: Progress towards being able to communicate with
  • Interested in doing a (virtual) working group subgroup meeting?
    • EPICS drivers
    • Direct control
    • Quartz cup and bob
    • Email to Katie Weigandt (NCNR), dedicated meeting late 2024 or early 2025

• User brought sample environments
  • Problems: Not designed to be integrated, using different operating system, don’t use the right cables, triggered weirdly, user wants all variables saved with the facility data.
  • EPICS Integrations - Diamond/ISIS working on this, ESS also experimenting with this (talk to ESS Sample Environments Team) - email Tim Snow
  • Link with International Society of Sample Environments

Notes from Discussion

It is good to maintain links and contact with International Society of Sample Environments

Grazing Incidence - Anja Hörmann (BAM)

Notes from Updates

History Formation in 2015, new iteration in 2024 Survey

• Call for participation - So far 16 answers, open since Jul 18, 2024
• Data set to be published
• SAXS, and 2 types of SANS sources are represented
• So far only Europe and North America, GISANS

To Do list:

• Contact previously active people
• Increase diversity
• Finding modus operandi
• Establish Mailing list

Notes from Discussion

• Paul Butler (NIST):Any restrictions on the Geometry - Analysis is different for near surface scattering than for evanescent wave
• Annika Stellhorn (ESS): Discussion on standards?
• Volker Urban (ORNL): Should be more inclusive to have more participation from Neutrons

Reproducibility and Reliability - Adrian Rennie (Uppsala)

Notes from Updates

• Used to be called “Standardization”
• Do I believe my data and my interpretation?
• Joe Kline: Round robin with grating as potential new standard reference material for momentum transfer
  • Designed material with 2 characteristic spacings, wants to do round robin before release, tungsten, primarily for SAXS, prototype available (although there have been some production issues)
  • SRM 3605, and some other unknown, well-characterized test sample.
  • Provide estimated pitch for SRM 3605, will return certified calibration
• Glassy Carbon round robin - was circulated through canSAS community
• Candidates for other test sample
  • Needs to be reproducible
• Recruitment of participants
• Further standards for intensity or momentum transfer?
• Different ways of round robins
  • Blind can have a use
  • Revising data reduction, reported again, activity is useful
• Talk about reduction in context of round robin

General Discussion

SECoP: The Sample Environment Communication Protocol (ISSE activity)

• Some drivers running at NIST
• ESS Octopy, does it work?
• Has been suggested that SECoP will not be interoperable at Oak Ridge?
• Not a true standard -- just a protocol?
• EPICS drivers can be quite specific.
• An additional layer may be needed

canSAS: Facility staff used not to be nomadic (temporarily the case) - users may not care so much about plug and play? NXcanSAS:

• Glen Smales: Data from 17 different instruments, all different - Use of standard format not wide-spread
• Andrew Jackson, ESS: To do on formats: No survey yet
• Eliot Gilbert (ANSTO) SASView and Mantid can save reduced data in Cansas Nexus.
• Uptake higher at Neutrons, less at synchrotrons
• Paul Butler (NIST)
  • 1d data, often put out as ASCII, but 2d or multi-dimensional data is more complicated
  • Laid the groundwork is important
• Encourage adoption as a community
• For lab SAXS, discussion with vendors may be needed.

• Yun Liu (NIST): There has been a focus on throughput, but is current practice viable for weak scattering? We are sometimes pushing the limit in regards to intensity where background is dominating. It would be good to have a round robin for looking at how reliably we can do this .. both at low and high Q.
• For X-ray instruments, there is often reliance on calibration of e.g. detector relative efficiency by vendors - understanding of typical calibration problems not uniform
• Liz Kelley (NCNR): Errors in terms of counting statistics?
• Counting statistics is easy to account for, but other sources of errors are difficult to capture. Sharing of best practice would be great.
• Elliot Gilbert (ANSTO): In the context of the SAS portal asked whether links to existing videos are possible?
• Paul Butler responded that the original idea of the portal was to fill in missing information and link to existing resources when they are available.