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Techniques & Tools Technology, Petrochem, Mass Spectrometry

Joined-Up Data?

R&D can be an uphill struggle when scientific data is produced at a greater rate than useful knowledge can be derived from it. According to Accelrys, they have a solution: a new laboratory informatics system called Experiment Knowledge Base (EKB). According to the promotional literature, EKB “raises the bar for experimentation management and enables organizations to transform mass amounts of scientific data into knowledge essential for faster, more efficient new product innovation” by providing six key capabilities:

  • Experiment and campaign planning and design
  • R&D workflow management
  • Tracking of samples, resources,  and procedures
  • Analysis and visualization of experimental results
  • Scientific data mining and knowledge extraction
  • Integration with existing equipment and systems

The Analytical Scientist quizzed Accelrys senior director Ted Pawela to find out more.

Why is the ability to search and explore multiple data sets so important?

R&D data, and analytical data as a specific case, generally do not reside in a single system, but in a variety of systems. Instruments often have their own data management solution; electronic lab notebooks capture important observations and derived results that are not a part of raw data; scientific data management systems (SDMS) fail to store and associate calculated results, and the most widely used tool in science – MS Excel – is a disconnected island. Until scientists can leverage the complete body of knowledge that their organizations have invested to create, they cannot learn anything from what’s been done in the past. They are “doomed to repeat the past” - and all of its experiments.

Is EKB a bespoke or ‘off-the-shelf’ product?

EKB is not a bespoke solution, but a product with a number of baseline configurations to fit different application environments, for example, catalyst development, chocolate formulation, bio-fermentation, chemical/petrochemical processing.

What about future-proofing against new data streams?

Future data streams do not require upgrades to the product, because EKB uses the Accelrys Enterprise Platform (AEP) and Pipeline Pilot to integrate with new data sources. Customers can use the Pipeline Pilot visual authoring environment to tap into and mine data from virtually any source using standard technology.

“Virtually any source” is a big claim.  What are the limits?

This extends to any non-binary data system. If the raw data is accessible without using a proprietary application programming interface (API) or hidden formats, EKB can utilize the data.

What about further mining of data at a later stage, as one would do with  high-res mass spec?

While it provides multiple capabilities for planning and managing experiments, EKB’s “big picture objective” is to help researchers mine experimental data from all sources in order to learn, and accelerate scientific innovation […] AEP is already being used by Accelrys customers to extract and use data from many analytical instruments and databases, including high resolution mass spectrometry systems.

Who is most likely to benefit from EKB?

The perfect candidate laboratory is any R&D facility in which flexibility is important. Labs that do many kinds of experiments in support of finding new or improved product performance are a great fit due to EKB’s flexibility and modifiable workflow management. Formulations development, bioprocessing, and flavor development labs are good examples of such environments. Conversely, labs whose primary mission is to run relatively few experiments over and over in an effort to measure manufacturing quality or compliance are not a good fit.

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About the Author
Rich Whitworth

Rich Whitworth completed his studies in medical biochemistry at the University of Leicester, UK, in 1998. To cut a long story short, he escaped to Tokyo to spend five years working for the largest English language publisher in Japan. "Carving out a career in the megalopolis that is Tokyo changed my outlook forever. When seeing life through such a kaleidoscopic lens, it's hard not to get truly caught up in the moment." On returning to the UK, after a few false starts with grey, corporate publishers, Rich was snapped up by Texere Publishing, where he spearheaded the editorial development of The Analytical Scientist. "I feel honored to be part of the close-knit team that forged The Analytical Scientist – we've created a very fresh and forward-thinking publication." Rich is now also Content Director of Texere Publishing, the company behind The Analytical Scientist.

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