What's New in Spectrus DB

Version 2021

Version 2021 of Spectrus DB adds new features including expanded data type support in database records and improved handling of complex molecules. We have also improved searching for data range values and molecules with chiral centers. Read below for details and contact us for help upgrading your software.

Table of Contents

More Data Types Can Be Included in Database Records

• You can now represent large/complex molecules using graphical objects with defined formulas and modify them by attaching traditional chemical structures. The entire structure may be used in calculations and searches.



• Include multiple plots and charts to visualize datasets in records

Improved Search for Data Range Values and Molecules with Chiral Centers

• Improved definition of ranged values. Search results of ranged values are more reproducible (e.g., when searching for compounds with a melting point of 65°C, records sets with the following in the melting point field will now be returned: 50–100°C, <100°C, >50°C)
• Improved search for structures that contain chiral atoms with "&" and "or" enhanced stereo labels (where "&" denotes a racemic center and "or" denotes relative configuration). Previously the labels provided incomplete/incorrect search results. [+]



Query	Exact Search Results			Substructure Search Results
	A			F
	B			G
	C			H
	D			I
	E			J

In the search query, "or" labels indicate a search for the same relative chiral center configuration.

An exact search returns C and D as results. A and B are not returned since they have absolute stereo configuration, not relative. E is not returned because the centers have different relative configurations.

In a substructure search, only F–I are returned as results because those structures (can) have the same relative configuration as the query. J is not returned because it has a different relative configuration.

Server Side Improvements

• We added new capabilities to mirrored databases:
• Read/write access
• Ability to select records for mirroring
• Improved logging of transactions to the database, e.g., view all successful and failed user logins
• You can provide administrative privileges (to create, edit, and/or delete record sets) to LDAP users or groups
• Database admins may set up web API user authentication using O-Auth for speed of access
• Choose read-only or read/write access for web API users