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
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Version 2015 to Version 2016.1
Client Side
Visualization
- Improved visualization of series
- Choose to view peak areas for either selected, or all chromatograms in a series
- View error bars on graph plots
- 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.
For record/components data, data from tables (including data from spectra tables)
Ease of Use
- Notes from the record root level can remain displayed while selecting different structures
- Options to Expand record tree by levels, and show spectra names in record tree control context menu.
Utilizes the option "Show Data from the Record Root Only".
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
- Utilize *MOLECULE control within popup forms, with a variety of context-based options
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.
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
- Utilize LDAP authentication to show extra LDAP attributes, and enable custom authentication
May be switched on separately for each remote DB project. Supported in scripting
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.)
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View What's New in the previous version
Software Update: Version 2015, Pack 2
General Features
- Support for the Unicode Standard (text and characters from all major writing systems)
Client side
Databasing
- Automatic recognition of textual data associated with molecular structures/schemes when adding/updating the structures, reactions, and reaction schemes from the ChemSketch window
- Extended capabilities for stoichiometric calculations for reactions
- Merge spectral data on import
- Add/Update molecular structures with ambiguous atoms and/or bonds
- Improve speed performance and reduce disk space by compressing spectral data in the database
- Capability to implement different data input forms for different spectral data types when adding/updating databases
Visualization
- Navigate through mass spectra in records containing LC/MS or GC/MS data by clicking assigned components in a scheme (e.g., metabolite scheme)
- Set up a template to view custom regions of spectra
Ease of Use
- Autofit column width in User Tables and Spectrum/Chromatogram Tables Screen and data input forms
- New Default (One Record) screen form for visualization of records in the database
Search
- Implementation of calendar functionality for date queries
- Global metadata searching across all levels in the database
Reporting
- New report template for complex LC/UV/MS and GC/UV/MS data sets
- Improved support of tabular data in standard MS Word reports
Import/Export
- Support for export of spectral data and parameters into SDF, TXT, and CSV files
Permission System
- Implementation of warning message for Oracle password expiry—remote mode only
Screen Form Editor
- Select spectra for display based on spectral parameters
- Ability to switch on/off select traces in chromatographic data (e.g., TIC or TAC etc.)
- Specify field label background colors
- Capability to enforce validation of data in text fields—ability to modify the warning message
Server Side
Spectrus DB Enterprise Server Management Console
- Display of indexing status for spectral preview
A number of general ease of use improvements have also been made. For specific questions about your installation please contact your local account manager or complete our request form.
Version 2014 to Version 2015
The latest developments in database functionality have been focused on improving usability and providing faster, clearer access to data.
- Improvements to creating/updating records to the database
- All chemical structures attached to a spectrum are stored in the database (e.g., assignment of multiple proposed structures can be stored in the database record)—particularly beneficial for structure verification/mixture analysis
- Capability to check for existing structure or meta data when spectrum is added or updated in the database
- Ability to synchronize Indexed Well plates with the result of a search (custom coloring may be applied)
- Improved visualization of data/structures
- Synchronized viewing of UV/MS data related to individual chromatographic peaks
- Expanded search capabilities—search by screenform and search spectrum user data directly from the interface
- Clearer search result visualization
- Highlighting of relevant components when searching for meta data, structures and spectral data. (Example: search for NMR spectrum with purity >60, see related structure highlighted along with search parameter and position in record tree)
- Improved handling of records in the database
- Specify where data is linked (record level, spectral data or structures) when entering meta data via a popup form
Database Permissions
- Option to restrict users from switching to Update Mode
- Improved protection controls for local databases
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