In my previous post, I called out some of the new capabilities we have delivered in Materials Registration releases in 2021.

We are working hard on developing capabilities and are making good progress on adding exciting new features with each new release. In this post, I wanted to call out some new capabilities that we have been adding to the 22x releases. As a reminder, this slide summarizes our releases across 2021 and 2022:

In the 22xFD01 release, we added the ability to create optional lot records for existing and new substances registered in Materials Registration.  My introductory article described that a lot represents “a physical instance of a material that can be tracked”. As mentioned earlier, when you create a lot, the system will create a material record that includes minimal composition information including the substance, identified as the primary constituent.

Also introduced in this release was the ability to edit substance and lot records. Simply click on the pencil icon in the app to edit the open record:

Changes made propagate to the stored record immediately unless it has the “Requires Approval” flag set:

Records with this status generate a change request that requires peer review and approval before changes are accepted.

Note that if you edit information used to determine the identity of a substance, this will affect existing identifications and associated labels or IDs. We now capture such changes in the audit log available in the 22xFD04 release. In the screenshot below you can see that a change of identity results in the removal and addition of a number of different identifications after editing the chemical structure associated to a substance.

We base the audit log that we use in Materials Registration on the same capability available in BIOVIA’s Scientific Notebook. By using the same underlying implementation, we can provide a capability that has the same consistent look and approach to capturing operations, streamlining usage and understanding of audit data across multiple applications.

The final thing to discuss today is the prevention of duplicates. In 22xFD04, we have implemented duplicate prevention for whenever you register a substance that possesses a chemical structure or sequence into a registry.

A registry is a partition that you use to hold a set or group of registered substances. Initially, we offer a single “Unique” registry that enforces uniqueness based on the COMPOUND identification type. We automatically apply this identification type to substances that have a sequence or structure represented using any supported format: molfile, HELM or SCSR. You can see this in action in the image below; here the system has recognized the submitted molecule as being a duplicate of an already registered substance:

We detect duplicates based on the following matching rules, which make use of familiar BIOVIA Chemistry V3000 capabilities found in Pipeline Pilot and other BIOVIA applications and systems:

Since Materials Registration is a fully automatic system, only chemical compounds and sequences represented equivalently and consistently as described in the table above will match one another.

We are continuing to work on enhancing Materials Registration and are always looking for customers that would like to work with us and provide input and feedback on our work. Please reach out to me (Neil Eccles, neil.eccles@3ds.com) if you would like to get involved.