canSAS-X

canSAS-X Workshop

• date: Sunday, October 7, 2018
• place: Peninsula Room C, Grand Traverse Resort & Spa, Traverse City, Michigan, USA
• (just before SAS2018)

Background

canSAS (Collective Action for Nomadic Small Angle Scatters) workshops and activities are self assembled/bootstrap efforts to provide a forum for SAS users and providers to come together to discuss common needs and issues, to learn from each others experiences, discuss current best practices, hear about emerging techniques, and importantly to identify areas where the field/state of the art could be improved by bringing together the people that are interested and able to work cooperatively to solve the problem (see canSAS-IX#Goals).

As of canSAS VIII in Tokai, Japan, the goal is to have a full independent workshop every three years, half way between the triennial SAS meetings, followed by some kind of forum at the SAS meetings themselves. These last have ranged in form from a half day session to just a lunch session to disseminate the status of activities. The intention is that the work agreed upon to solve current common problems will take place in the intervals between meetings, either at focused targeted workshops (see canSAS-2012), at ad-hoc gatherings of self-assembled working groups in person, or remotely.

At SAS2018 the organizers have arranged for space for sattelites the days prior and subsequent to the meeting proper and provided canSAS a day long block prior to the meeting itself.

Goals

The goals for this one-day workshop are to get a status report on activities kicked off at canSAS IX and since, prepare for the next full, free standing canSAS workshop to be held in Freising, Germany from 8 to 10 July 2019, and provide a discussion forum for current active topics.

Agenda

time	activity	title
9:30 - 10:00	plenary	Welcome and Introduction to canSAS - Paul Butler (NIST-CNR) and Adrian Rennie (Uppsala)
10:00 - 10:45	discussion	Update/discussion on canSAS-IX activities - moderator: Grethe Jensen (University of Delaware/NIST-CNR)
10:45 - 11:15	break	coffee
11:15 - 11:30	plenary	July 2019 canSAS XI meeting update - Henrich Frielinghaus (Julich)
11:30 - 12:00	discussion	NXcanSAS 2.0 discussion - Leader: Tim Snow (Diamond Light Source)
12:00 - 13:30	lunch	...
13:30 - 14:20	Discussion: Standards/Round Robins	- ISO standards Development- Leader: Michael Krumrey (PTB)
		- Geosciences validation and round robin - Leader: Paul Butler(NIST-CNR) for Larry Anovitz (ORNL)
		- Other standards/round robin possiblities - Leader: Adrian Rennie (Uppsala Uni.)
		-
14:20 - 14:35	discussion	Education and Information: SAS video competition +... - moderator Pete Jemian (ANL)
14:35 - 14:40	Group Photo	Outside if possible
14:40 - 15:10	break	coffee
15:10 - 15:50	Discussion: Analysis Software collaborative Opportunities	- Correlative Analysis and COST action - Leader: Brian Pauw (BAM) Sub: Tim Snow (Diamond)
		- Data and/or code repositories - Leader: Eliot Gann (NIST-NSLSII)
		- Other opportunities (machine learning/MD simulations etc) - Leader: Paul Butler(NIST-CNR)
		-
15:50 - 16:10	discussion	Open Mic: Other topics of interest to attendees - moderator Andrew Jackson (ESS)
16:10 - 17:00	discussion	Discussion on topics and organization of canSAS-XI - moderator: Brian Pauw (BAM)
17:00	ADJOURN	Adjourn to SAS2018 Opening Reception

Venue and Registration

• date: Sunday, October 7, 2018
• place: Peninsula Room C, Grand Traverse Resort & Spa, Traverse City, Michigan, USA
• (just before SAS2018)

Note that as a "grass roots" community effort there are generally no specific funds to support the local organizing expenses of such meetings. Instead these expenses will be covered through mostly small registration fees asked of each participant. (Expect $30 to cover the two coffee breaks). Lunch is not included.

Participants

Meeting Topics

The topics being addressed at the canSAS X workshop are:

• Status of ongoing activities
• canSAS XI planning. Practical information at http://www.fz-juelich.de/jcns/EN/Leistungen/ConferencesAndWorkshops/canSASXI/_node.html
• NXcanSAS data formats and proposed improvements.
  • improve the description of how Q should be provided in the HDF5 file
  • Other needs?
• Planning new round-robin samples/measurements/data treatment
  • Geosciences USAS: rocks/shales
  • particle sizing standards?
  • Other candidates?
• Collaborative opportunities for advancing data analysis tools
  • COST action
  • International "networking" or "collaboration grants
  • Other
• disseminate information about canSAS and to recruit active participants to canSAS activities
• Other topics as might be of interest to those present - everyone is welcome to raise ideas as to what needs to be done and how to progress. There is a specific 'Open Mic' period in the timetable.

Report on the Meeting

Everyone is encouraged to contribute to the meeting report and to post slides and other relevant material.

Welcome and Introduction

The introduction to canSAS (P. Butler, A. Rennie) described briefly the activities and the success over the past 20 years since the first meeting in Grenoble, France. Particular aims for the day were reiterated with an emphasis that there are many on-going and new activities. Today there should be reports on status and plans for actions. A significant aim should be to prepare for the workshop next year in Freising, Germany (8-10 July 2019): http://www.fz-juelich.de/jcns/EN/Leistungen/ConferencesAndWorkshops/canSASXI/_node.html

Introductory Slides. Presentation

It was noted that some people were delayed in their arrival and others would have to mention relevant themes.

Update/discussion on canSAS-IX activities

The progress on tasks identified at canSAS-IX was reviewed. Grethe Jensen led this discussion. Topics marked with stars are marked for further discussion later in the day

• Reduced data formats – including meta data with extensibility. NXcanSAS update *
  • The NXcanSAS 1.0 format, an n-dimensional reduced scattering data format which is extensible and provides for highly rich meta data, was approved by NeXus and released in early 2017 and announced at the canSAS-X meeting in Berkeley in June 2017.
  • Since then, several groups have been working on implementing it as an input/output to their date reduction/data analysis packages: Mantid & DAWN currently output NXcanSAS, while NIST reduction will do so soon as the new reduction software is completed; NSLSII is moving away from data formats to databases but the standard as written could still be used; APS (Jan Ilavsky) is working on output and reading; and SasView reads it, while Born Again is starting to look at reading it.
  • With one year of experience now several issues have come up which will be discussed/reported on more fully in the relevant section below.
• Reproducibility and Reliability
  • New experimental calibration standards and round robin data collection. Including for GISANS and soft X-ray
    • Andy Smith has worked on a 100 nm Silicon Nitride calibration grating for SAXS. Data has been collected and it works (accuracy seems to be ~ 1%) however the gratings are rather fragile and the cost of manufacture is ~ 3500 GBP.
      • Action: Andy to contact Silson out about possibility and cost of bulk order
    • Joe Kline has followed up as promised by engaging the NIST nanofab which is currently working to produce platinum filled Silicon Oxide troughs and pillar, backed with nitride and polished. If successful the next step will be to produce randomly arranged pillars.
    • Adrian update on nanocrystalline glasses: First set of samples were a bit too thick for x-rays. Some were sent around but been mislaid. In the meantime need to work on getting them thinner.
      • Action: Adrian needs to get back to the company on thickness that can be produced
    • The working group should continue working and set up protocols for using the standards developed.
  • Documentation of best practices for data collection and reduction
    • The paper on the topic Brian Pauw offered to spearhead was published last year: B. R. Pauw, A. J. Smith, T. Snow, N. J. Terrill, A. F. Thünemann, The modular SAXS data correction sequence for solids and dispersions, Journal of Applied Crystallography, 50: 1800–1811 (2017), DOI: 10.1107/S1600576717015096. Tim Snow will be speaking about it later at this SAS2018 meeting.
  • Data repository – including metadata *
  • Multiple scattering effects - warning and model fitting
    • The ideas presented by Grethe Jensen are now published (G. V. Jensen and J. G. Barker, Effects of multiple scattering encountered for various small-angle scattering model functions, Journal of Applied Crystallography, 51, 1455-1466 (2018), doi:10.1107/S1600576718010816), while Henrich Freilinghaus is also working on a paper on the topic.
    • Brian Pauw is working on data quality flags and Grethe is working with Paul Kienzle to incorporate multiple scattering into SasView. Henrich is also hoping to develop software tools.
• Data Analysis and Emerging Techniques
  • Multi method data analysis
  • Software repository (workshop?) *
• Experimental Techniques
  • ISSE standards for interoperability
  • Better supplier support for widely used equipment
  • Quick guides, manuals, logs with updates. Sharing helpful?
• Information and Outreach *
  • Advertize the SAS portal: smallangle.org
  • Software and data repositories
  • List of papers with scattering models
  • Case studies
  • Use of video format

canSAS XI meeting planning update

The location and arrangements for canSAS-XI were presented by Henrich Frielinghaus. Slides The website is up and linked from the wiki. The Venue will be Freising (near Munich airport) July 8-10, 2019. The registration fee will be 250€ and include meals. A single large room has been reserved. However, given the discussoin on the benefit of having small groups to promote active discussion, Henrich will look into booking some smaller rooms which should be possible.

Let Henrich know if people need an official invitation.

NXcanSAS 2.0

Following on from the ratification of the NXcanSAS standard since the last 'full' canSAS meeting it was decided that the primary focus of attention for a 1.1 or 2.0 revision would be focussed less on new functionality and, instead, clarifying the existing standard as different facilities are now exporting NXcanSAS data with subtly different interpretations. Therefore unification of the standard, before building upon it, appeared prudent.

Additionally discussion was had about:

• Handling uncertainties, specifically highlighting scalers, dI and dQ datasets, and maintaining their provenance and propagation throughout correction, reduction and analysis

• The rising quantities of metadata and where it should live

• Handling multi-modal datasets within either:
  • One HDF container file - containing multiple, unique, entries conforming to their appropriate application definitions
  • Multiple HDF container files - either linked, or standalone, but retaining the ability to reference one another

The last topic also raised interesting questions and possibilities regarding intensifying efforts to analyse and refine multiple datasets from different analytical techniques against each other.

Correlative Analysis and COST Action

In April 2018 a COST action was submitted under the title of Combining Everything: Developing Rigorous Pan Metrological Correlative Analyses (Pan-CORAL). The aim of this action was to bring together a network of people to work on a series of information optimisers, qualifying and quantifying data present in a given dataset and then bringing together this information from multiple data sources into a global optimiser to provide a top-level view of the information gathered about a sample. Conversely, ultimately, the system would also be able to propose suitable analyses to conduct on a sample, given input from a user about what it is they may want to quantify.

Aside from the academic network, the proposal also had provision for a training and outreach network designed to engage the community and build a mass of users behind it for when the initial tranche of funding came to a close.

Unfortunately, the proposal failed the first submission with the authors and proposers awaiting its review documentation. It is anticipated that, subject to revisions, it will be resubmitted within the next 12 months.

Open Microphone Session

• An open question was posed - given the potential to develop/build an algorithm that could sift through, and/or analyse, user data in real-time:
  • a) What would the canSAS group wish to get out of such an algorithm - how far should it go?
  • b) How would it be possible to prevent it becoming a black-box?
  • c) How would one display to users of such an algorithm that there is, usually, no one correct answer and that you may have to subsequently look at, or cross-correlate, a given result?

Local Organizing Committee

• SAS2018 organizers

Program Committee

• Paul Butler (NIST, US)
• Adrian Rennie (Uppsala University, Sweden)
• Pete Jemian (APS, US)
• Henrich Frielinghaus (JCNS, Germany)