What's New in Spectrus DB

Version 2018.1

General

• Electronic signatures supporting GxP validated workflows-easily build multi-level hierarchy using the 'Required Existing Signatures'.
• UTF8 CSV formatting for export

Security and Measuring Performance

• The SpectrusDB client and server now supports IP6 protocol
• Improved security between the Spectrus DB client and Spectrus DB Enterprise server- connection from clients is denied in the absence of traffic encryption
• Capability to define Open Database Connectivity (ODBC) connection string for Postgres DB server
• Integrated benchmark tool for monitoring of Spectrus DB client-server communication performance

Integration and Scripting

• Easily access Spectrus DB functionality via pop-up forms from within third-party applications, using a command line parameter
• Execute server side scripts with Spectrus DB Web API

Performance Enhancements

• Faster indexing and searching of NMR and Mass spectra in Spectrus DB Enterprise server
• Faster loading of spectra (.txt and JCAMP file formats) from the database (Spectrus DB Web API)

• Version 2017.1

  Client side

  Visualization

  • NMR record sets are labelled by 2D technique in the Record Tree subwindow
  • Support for standard one-letter and three-letter peptide sequence codes
  • Specify table row height in tables (through the 'Setup Table' dialog box)
  • Improved support for high resolution program icons on 4K monitors

  Databasing

  • Sequential reaction schemes (drawn in several lines in ChemSketch) may be combined to an overall scheme in a record
  • Redundant reaction arrows in multi-line schemes are recognized correctly
  • The 'SDfile Field with Record ID' field is available in the Export/Import dialog box
  • The term 'project' is replaced with 'record set' for remote Spectrus DB databases
  • Sort values, specific to the root-level structure, in Table view mode

  Search

  • Improved NMR spectral search options—support for 'Approximate Mode' and 'Search Empty Regions' from the Processor window

  Screen and dialog forms

  • Display data from a user table into individual boxes in user-defined screen forms
  • Define the number of decimal places and the scientific format for numeric data in the 'Edit Column Settings' dialog box

  Server side

  • Capability to implement more than one LDAP server
  • Addition of the 'Roles' panel to the Console
• Version 2015 to Version 2016.1

  Client Side

  Visualization

  • Improved visualization of series
  Click to Expand
  • Choose to view peak areas for either selected, or all chromatograms in a series
  • View error bars on graph plots

  For record/components data, data from tables (including data from spectra tables)

  
  • The selected spectrum table remains selected when navigating between spectra and/or records.
  • Display all spectra and chromatograms from a record in overlay mode
  • Display spectra and chromatogram chemical structures in Tile mode using custom or default screen forms.
  • Pictures from tables and documents in linked records can be displayed using Object Linking and Embedding (OLE) control.

  Ease of Use

  • Notes from the record root level can remain displayed while selecting different structures

  Utilizes the option "Show Data from the Record Root Only".

  
  • Options to Expand record tree by levels, and show spectra names in record tree control context menu.

  Search

  • Search data in tables (table of peaks, multiplets, annotations, etc.)
  

  Reporting

  • Create templated reports for either the selected record component, or the whole database record.
  • New template objects and options for reporting data of record root, Spectrus project (NMR and LC/MS/Metabolites), sample and parent components of a record

  Import/Export

  • New export format for biotransformation schema, "SDFiles with structures from BTMap"
  • Bio-transformation schema are split into separate chemical structures and stored into an SDFile with their own and/or record root data
  • Export chemical structures to Percepta
  • Export all chemical structures from a record, with the option to include their respective data fields—may be used for current record or for all records in a search result list

  Screen Form Editor

  • Scroolbars added for large form-editing windows
  • Define controls for record root, Spectrus project, and sample components in popup form controls
  
  • Manage record tree nodes by embedding scripts into screen forms

  By attaching a script to the record tree control, it will run when a user clicks on the tree node. It is possible to enumerate nodes of control, hide/show, expand/collapse any node, change auto labeling options, switch on/off nodes with details through the script.

  • Utilize *MOLECULE control within popup forms, with a variety of context-based options

  User can copy/paste existing chemical structures, or create new components in a record with or without chemical structures

  

  Server Side

  • Option to log any/all changes to database objects for audit trail purposes
  
  • Option to enforce/require comments for any object/information changes

  May be switched on separately for each remote DB project. Supported in scripting

  • Utilize LDAP authentication to show extra LDAP attributes, and enable custom authentication

  Define a list of extra LDAP attributes from user LDAP nodes in LDAP authentication settings; the values of these attributes will be shown everywhere where users accounts are shown (ESMC users page, permissions dialogs, etc.)