Liberating Laboratory Data

On the topic of “Liberating Laboratory Data”, Dial-a-Molecule and AstraZeneca Macclesfield would like to announce the meetings:

Facilitating automated capture and use of laboratory data

Monday 20th January 2014

Towards an open data description for Electronic Laboratory Notebooks

Tuesday 21st January 2014

at AstraZeneca Macclesfield.


“Dial-a-Molecule” is an EPSRC funded Grand Challenge Network with the aim:

“In 20-40 years, scientists will be able to deliver any desired molecule within a timeframe useful to the end-user, using safe, economically viable and sustainable processes.”

Critical to achieving this challenge is to be able to reliably predict the outcome of novel reactions, with the implied ability to choose optimum conditions and to be able to repeat procedures accurately. A step change in the quality and quantity of information captured and made available on how processes are carried out, and what the outcomes are, is a necessary enabling step.

Laboratory equipment is becoming more automated enabling accurate control of parameters, and powerful in situ monitoring and sampling technologies have been developed. The number and variety of such data sources must increase rapidly and it is critical for future development that a ‘plug and play’ method for routing their output, in an openly usable form, into data handling packages (e.g. ELNs, LIMS) is defined.

Electronic laboratory notebooks (interpreted in the widest sense e.g. including LIMS) are extensively used in industry, and academia is expected to follow in the near future. Inevitably many different solutions have been, and will be adopted. We believe that it is critical to define and encourage adoption of an open standard for description of ELN data to allow its efficient re-use whatever the source. An open standard will also guard against loss of access to data from systems that become unsupported.

The purpose of the meeting is to establish the current ‘state of the art’ in the above areas. Industry has invested significant effort in the area and we aim to establish the extent to which the outcomes may be shared and used as the basis for open standards.

Day one will focus on “Facilitating capture and use of machine generated data” and will include presentations from providers of current and potential solutions in the area. There will be an opportunity to see how a variety of laboratory automation and robotic systems are currently used at AZ.  Discussions on likely future directions and possible ways forward leading to a generic data routing framework will follow.

Program – Day 1

11:00 Arrival and registration
11:30 Tours of AZ labs & lunch
13:00 Welcome and introduction to the day
13:20 Generating knowledge and wisdom: ELN is just the start
John Leonard (AstraZeneca)
13:40 Joachim Thewait (Accelrys)
14:00 Interface your instruments without a learning curve
Jeroen De Haas (Perkin Elmer)
14:20 iC data center: connecting the lab with the office
Peter Hillberink (Mettler Toledo)
14:40 Luc Moens (J&J)
15:00 Tea and coffee break
15:30 Tailoring an ELN for a multisite academic project
Murray Robertson (CMAC)
15:50 The AnIML markup Language: (AnIML) for instrument data storage and access
Stuart Chalk (University of North Florida)
16:10 LabBroker: The role and potential of data brokers and exchanges
Jeremy Frey (University of Southampton)
16:30 Panel discussion session

Day two will focus on “Towards an open data description for Electronic Laboratory Notebooks” and follows from a meeting on the topic in December 2011 which led to a high level schema for describing an overall data structure. There will be presentations on current work and data descriptions used in the area (details of which will be circulated before the meeting) but the bulk of the meeting is expected to be detailed work on defining an initial draft of a data format definition.

Program Day 2:

09:00 Arrival and registration
09:30 Welcome and introduction to the day
Simon Coles (University of Southampton)
09:40 Reflections on early efforts towards a standard for ELN querying and data exchange
David Drake (AstraZeneca)
10:00 The AZ unified data model
Plamen Petrov (AstraZeneca)
10:30 Coffee/Tea break
11:00 A common laboratory information framework for data exchange and archiving
Rachael Uphill (GSK, Allotrope) & Wolfgang Colsman (Osthus, Allotrope)
11:15 Designing an ELN that supports controlled sharing*/and/* open exchange of data
Rory Macneil (Axiope)
11:30 Extraction and analysis of reactions from pharmaceutical ELNS: A personal perspective
Roger Sayle (NextMove Software Ltd)
11:45 Chem21DB: – combined eNotebook, reaction database and sustainability metrics functionality for the synthetic chemist
A. Peter Johnson (University of Leeds)
12:00 Exchanging chemical structures and ELN data: CDX, CDXML, and other formats
Ben Bracke (Perkin Elmer)
12:15 Lunch
13:15 Eureka research workbench: Semantic capture of the scientific process
Stuart Chalk (University of North Florida)
13:30 Discussion session one
Identification of starting points, gaps and commonality in existing models

Pull together the parts and identify further work

15:00 Coffee/tea break
15:30 Discussion session two
Establish a working group to take the initiative forward and work towards a roadmap

Organising Committee: Simon Coles, Richard Whitby, Jeremy Frey, & John Leonard