Crystallographic data

Workshop on When should small molecule crystallographers publish raw diffraction data?

   

Saturday August 22 2020

Prague, Czech Republic

A survey of the community regarding data management practices and availability of raw data in Small Molecule crystallography was conducted in 2019. We will imminently be publishing the findings in the IUCr Newsletter. As a follow-on and under the auspices of CommDat, we are holding a full-day consultation workshop aimed at: (1) educating those who generate and deal in crystallographic data on best practices in data management; (2) understanding how to communicate those best practices to students and other novice users; (3) discussing current practices in data archival and accessibility; (4) exploring current and future use cases for archival and availability of raw data.

This workshop will be beneficial to a large number of small-molecule crystallographers and data scientists. We expect attendees to gain an appreciation of the importance of archiving raw data and an understanding of how to archive their own raw data effectively.  We intend to lay the groundwork for a large-scale community driven effort to standardize small molecule raw data archival with a view to ensuring that best practice in the laboratory leads to appropriate and FAIR availability of raw data to the wider community. A key goal is to explore how to make this process seamless and integrated with current facility, research and publishing practices.

   

Reminder: The CommDat user forum is at https://forums.iucr.org

 

Provisional Programme

The provisional schedule with confirmed speakers and tentative topics (20 minute presentations with 5 minutes questions/discussion):

Saturday 22 August

08:55 Open

Session 1: Use cases highlighting the value of raw data management/availability in SMX

09:00-09:15 Amy Sarjeant Workshop introduction and results of the CommDat survey on data management and availability

[A. Sarjeant]

Amy Sarjeant
affiliation

abstract

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09:15-09:40 Michal Dušek (Prague) The value of the availability of raw data for (re)determining modulated/incommensurate structures

[M. Dušek]

Michal Dušek
affiliation

abstract

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09:40-10:05 Kamil Dziubek (Poznan) Using raw data to improve the interpretation of high-pressure diffraction experiments

[K. Dziubek]

Kamil Dziubek
affiliation

abstract

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10:05-10:30 Simon Grabowsky (Bern) / Krzysztof Wozniak (Warsaw) Inclusion of raw data to support validation and publication in quantum crystallography

[S. Grabowsky]

Simon Grabowsky/Krzysztof Wozniak
affiliation

abstract

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10:30-10:50 Coffee
10:50-11:15 Jim Britten (McMaster) Use of raw data for diffraction space visualization

[J. Britten]

Jim Britten
affiliation

abstract

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11:15-11:40 Bruce Noll (Bruker) Instrument vendor perspective - what could be done?

[B. Noll] [M. Weiss]

Bruce Noll
affiliation

abstract

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11:40-12:15 Panel discussion
12:00-13:00 Lunch

Session 2: What would a 'standard' look like? - best practice

13:00-13:25 Simon Coles (Southampton) Current practices in raw data archival (home laboratories)

[S.J. Coles]

Simon J. Coles
Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, UK.

abstract

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13:25-13:50 Andy Gotz (ESRF) Current practices in raw data archival (central facilities)

[A. Gotz]

Andy Gotz
affiliation

abstract

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13:50-14:15 Ben Williams (Diamond) Future outlook for a curated raw data archive

[B. Williams]

Ben Williams
affiliation

abstract

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14:15-14:40 Loes Kroon-Batenburg (Utrecht) How to make structures better in the future and the use of published raw data in crystallographic software development

[L. Kroon-Batenburg]

L. M. J. Kroon-Batenburg
Crystal and Structural Chemistry, Utrecht University, Utrecht, The Netherlands. Email: l.m.j.kroon-batenburg@uu.nl

abstract

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14:40-15:00 Coffee
15:00-15:25 Natalie Johnson (CCDC) The value of integration of raw data with publishing procedures and results databases

[N. Johnson]

Natalie Johnson
affiliation

abstract

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15:25-15:50 Joe Ferrara (Rigaku) Instrument vendor perspective – what could be done?

[J. Ferrara]

Joe Ferrara
affiliation

abstract

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15:50-16:30 Panel discussion
18:00 Close and proceed to Congress Opening Ceremony

The panel sessions are aimed at enabling discussion and will canvass opinions around exactly what constitutes best practice, recommendations that might be made to CommDat, when to make raw data available as part of the publication process (or when it is not necessary) and the potential for trials or pilots.

There will be a registration fee of €20 euro to cover some of the cost of the venue and catering, the rest of which is generously supported by IUCr, Bruker and Rigaku.