Streamlining Synthetic Chemistry with an Electronic Laboratory Notebook

Digital Solutions

Synthetic chemist
An ELN can help streamline your synthetic chemistry workflows.
Image source: U.S. Government via Wikimedia Commons.

As a Chemistry major in college, I was required to take organic chemistry. Our organic class was a weed-out course for the major: if you couldn’t cut it in this class, you likely weren’t going to make it through the rest. Our teacher was really great, but by the end I came to the conclusion that there are two types of people in the world: there are those who have spatial visualization and succeed at organic, and then there are the rest of us.

This is not to say that those without spatial visualization cannot succeed at organic chemistry, but it probably takes a little more effort to really visualize a chemical synthesis reaction. Fortunately, the Accelrys electronic laboratory notebook (ELN) was designed with synthetic chemistry in mind and offers a full synthetic chemistry platform to help simplify and streamline your workflows.

Background research

Sometimes in research, the toughest thing to do is get started.  We have so much information available on the Internet that it can be difficult to filter out the bad from the good.  For synthetic chemists, chemical and chemical reaction information is what is really needed to design new compounds. Fortunately, there are great databases available specifically for chemists.

The primary source of chemical information, the CAS Registry, contains over 85 million unique chemical substances, with 15,000 new substances added each day. For the initial stages of designing a compound, scientists need easy access to this and other cheminformatics systems, like Accelrys Isentris. Our ELN can integrate seamlessly with your cheminformatics systems in order for you to have all the necessary information at your fingertips.

Smart experimental setup

Even though the ability to see chemical reactions in 3D is a trait that many synthetic chemists probably have, it helps the rest of us to see the reactions drawn in 2D.  Our ELN can help scientists test out reaction pathways in silico by offering the ability to record chemical structures and reactions. Reaction planning allows you to explore reaction pathways from both commercial reaction and in-house reaction sources. You can even directly access protocol and methodology information for known reactions to help determine the fastest and most efficient reactions.

If your reactions are often very similar to previous ones, ELNs give you the ability to clone earlier experiments to save time in setup. Furthermore, you can investigate reagent commercial availability and generate a shopping list of compounds needed for your synthesis.

Chemical synthesis reaction
The Accelrys ELN can record chemical structures and help plan reactions.
Image Source: Wikimedia Commons

Report generation made easy

In academia, presentation preferences are typically understood to be personal preference.  For example, in my charts, presentations and figures I liked simple colors with bold font – no pizzazz.  My boss on the other hand liked calligraphy fonts and obnoxious (in my opinion) color combinations.  He also wore purple paisley button-down shirts, so obviously he had a knack for style.  Companies, however, might have standard formats that they require.  No matter how your lab prefers to work, our ELN can create and design reports to meet your needs.

When linked with Isentris, our ELN can automatically generate customized, highly descriptive reports. The software can produce high-quality graphics, such as your synthesis scheme, or even calculate solubility reports for the newly synthesized compound. The comprehensive search tool allows you to easily sift through previous entries, images and results to locate and compile data. The system also features incorporated IP protection options such as digital signature reminders to protect new compounds generated within your lab.

Whether spatial visualization is part of your intrinsic genetic makeup or not, our ELN can help streamline your synthetic chemistry processes and provide simplified planning and experiment options. Contact Accelrys today if you would like to learn more about our ELN and its synthetic chemistry options.

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