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Turning a negative into a positive: electronic chemical data management

3rd May 2017

When you think about research, it’s easy to overlook all the experiments that didn’t work or provided the wrong outcome.

Just as chemical elements have an equal and opposite charge for protons and electrons, research results come in both positive outcomes (synthesis of lead candidate) and negative outcomes (black tar at bottom of RB flask with no indication of relevant product).

In the chemical world, this paradigm can amount to 90% of results. Despite this, negative results really can be as powerful as positive ones. They provide knowledge of what conditions didn’t work, what side reactions may occur, and what nuances are associated with a particular transformation. Harnessing this knowledge for future research can prevent unnecessary experiments being conducted, avoid the needless repetition of work, and ultimately, determine what direction research needs to take. In simple terms, ignoring negative outcomes can waste both time and money.

To help explore the need to capture chemical data in a dynamic fashion and get more insight into what is needed to make this a reality, I’ve called on a few colleagues of mine, Ian Peirson (Head of Product Planning) and Nathalie Batoux (Lead Business Analyst), to help explain the power of data management in chemistry.

What do you think are the 3 key elements of electronic data capture?

  • Quick and easy data entry – if there is a barrier to usage, people either won’t use the system, or the quality of data will be insufficient/poor.
  • Quick to search – allowing users to leverage information from others, with access to all existing data.
  • Elimination of data transcription (ability to link/reuse already entered data) – we have endeavoured to do this by leveraging information from a lookup e.g. density to automatically be entered into the stoich table, and to pre-fill fields in the registration form.

 

How can you build an effective chemistry data management system?

  • The user experience (UI/UX) is vital – user acceptance is a key driver to the success of a project and it’s important that it’s easy to use (ideally without training).
  • You need good understanding of the domain, of how the chemist of this domain works and of what data is important to this particular domain in order to capture it, calculate it and make it available for searching, reporting and analyzing.
  • Having a platform that can transform your informatics landscape in an efficient and productive fashion with the ability to incorporate hosted or SaaS technology where the key driver is minimal overhead (IT staff, budgets, etc.) and increase collaboration by extending partnerships and integrations.

 

How will dynamically capturing research data transform the industry?

  • Better understanding of what has been done before.
  • Leveraging legacy information to accelerate research – e.g. reducing repeated work when not necessary.
  • Quality of IP for patent filing and regulatory submissions – enables accuracy in the data and reduces error due to late transcription.
  • Having a harmonized system that can communicate across chemistry, biology, formulations and analytical – allows consistency and analysis of the same terms (with the same meaning) across several experiments.

 

What are some pitfalls to avoid when capturing chemistry IP?

  • Making it too complicated – you need to find the right balance between richness of the data and giving a simple tool where the chemist actually wants to capture the data and sees the benefit of capturing the data in a structured way without being too prescriptive.
  • Capturing data in non-harmonized fashion – this could be the formatting of structures e.g. making sure people use the same style, expanded groups expanded for clarity etc. but also to add supplementary information e.g. time/temperature so that data is more contextually rich, giving better search results.
  • Not using industry standard formats – ChemAxon are considered the modern world standard. Customers will feel confident putting their data into a known format, as opposed to some other vendor specific format.

 

Why should chemistry researchers consider IDBS?

IDBS is working collaboratively with customers to build the next-generation web-based platform for chemical research. We’re building the application using new technology, in collaboration with our strategic cheminformatics partner, ChemAxon.

We are confident that with our detailed understanding of the workflows of the synthetic chemist, coupled with these iterative design steps, will yield a product that will natively meet the needs of chemists.

Capturing chemical research in a well-defined system for data management is crucial to the success of any research organization. The data management system should be dynamic and allow for electronic collaboration for technologically-savvy scientists. The key to gaining knowledge from experimental results is to have a mechanism to capture not only research successes but also failures – helping turn the negatives into positives!

If you want to transform your negatives into positives within your lab then talk to one of our experts today.

Scott Mayer