Data Import/Export
We continue to improve and support all major instrument vendor data formats. This version includes enhancements to the following:
- Improved support of data import from Thermo Fisher Scientific's Atlas (v.14.07) and Waters' UNIFI software environments
- Relative retention time (RRT) values can now be imported from Atlas and Chromeleon (Thermo Fisher Scientific), plus Empower (Waters)
- Support of the new Agilent DAD data format, through import of *.sqlite files from instrument *.D folders
- Improved jsupport for XCalibur (Thermo Fisher Scientific), NetCDF, Agilent LC/MS 6000 (*.bin), Agilent LC/MS TOF (*.wiff), and Shimadzu LC/MS-IT-TOF (*.lcd) files
- Export assigned NMR project data in NMReData format using a dedicated script
Technique-Specific Processing & Analysis
Click on each technique to read about what has been added.
Known Structure Identification Add-On
Simplify unknown compound identification/dereplication by determining whether the compounds' experimental 13C resonances match the predicted signals of known structures. Uses ACD/Labs leading, proprietary NMR prediction neural network algorithms.
- Uses a database of ~98 million known structures collected from open chemistry databases (e.g., PubChem) with predicted 13C NMR spectra
- Rapidly search using individual 13C, HSQC, or HMBC NMR spectra
- Conveniently view results in terms of the average chemical shift deviation between experimental and predicted spectra and their structure and database ID
Search results for the 13C NMR spectrum of Retrorsine. The query spectrum is green and offset vertically from the hit spectrum, which is shown in red. The list of hits is shown in the window below the spectra.
Data Analysis
Enhanced 1D NMR Mixture Analysis Tools:
- Conveniently compare spectra with automatic peak height and chemical shift offset scaling
- Automatically rank hits within a spectral search region
- Easily control the offset between a query spectrum and its respective hits
The new "Optimize Hit" feature can be seen in the spectra comparison menu on the left-hand side of the figure. The query spectrum is shown in green, the original hit is shown in red, and the blue line is the optimized hit curve.
Multiple tools and improvements have been added to version 2018.1. The highlights include:
- Improved peak picking and multiplet assignment accuracy of fluorinated molecules
- Automatically assign Homonuclear coupling partners, in some cases potentially eliminating the need for a COSY Spectrum
- Easily view connected 1H assignments and their coupling constants on the proposed structure
Additional tools have been added to improve spectral processing, 1D and 2D structure assignments, automated structure verification, data visualization, and software usability
Ease of Use
- Easily share custom solvent information
- Save structure data files (*.sdf) to a predefined folder
- Option to manually set the spectrum type
- Option to set display order according to Bruker Expno parameter
Data Analysis
Improvements to peak detection algorithm for more comprehensive processing of chromatographic data
- Complete automated detection of peak riders and shoulders based on user-defined 'signal to noise ratio' thresholds.
- Greater flexibility in data processing through a variety of peak integration methods
Peak integration options available for chromatographic data analysis
- Achieve greater accuracy in peak area calculations through the capability to manually adjust the baseline
Refined processing options deliver the most relevant information from chromatographic data
- Define selected areas of a chromatogram for analysis by excluding 'dark regions'
- Refine processing routines with flexible settings based on time intervals
[+]
- Define integration method
- Fine-tune peak detection thresholds
- Inclusion of negative peaks
Data Analysis
- Visualize multiple MSn spectra simultaneously through improved MS Tree control
- All spectra, or only selected spectra, can be displayed
- Easily interpret MSn spectra by grouping display panels and performing collective zoom
Zoom Applied
- Track peaks more efficiently by transferring unique entity names from the Table of Peaks to the Table of Components
Data Analysis
- Simplify analyses by breaking a single curve into several curves with respect to temperature sweeps
- Analyze curves with ill-defined temperature gradients and plateaus
Reporting
- Improved control of structure sizes in report templates
- Added clean spectra format for standard report templates
Databasing
General
- Easily access Spectrus DB functionality via pop-up forms from within third-party applications, using a command line parameter
- Faster indexing and searching of NMR and mass spectra in Spectrus DB Enterprise server
- Access LC/GC MS databases more quickly through optimized search speeds
- Electronic signatures supporting GxP validated workflows—easily build multi-level hierarchy using the 'Required Existing Signatures'
- UTF8 CSV formatting for export from database records
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 PostgreSQL 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.
Performance Enhancements
- Faster indexing and searching of NMR and Mass spectra in Spectrus DB Enterprise server
