Data Import
We continue to improve and support all major instrument vendor data formats. This version includes enhancements across techniques [+]
- 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 support for XCalibur (Thermo Fisher Scientific), NetCDF, Agilent LC/MS 6000 (*.bin), Agilent LC/MS TOF (*.wiff), and Shimadzu LC/MS-IT-TOF (*.lcd) files
Establish and optimize control strategies more easily with automated calculation of carryover from analytical data
- Auto-calculate carryover of impurities throughout processes directly from LC/UV/MS data
- Calculate fate and purge
- Set detection limits (DL) and quantitation limits (QL) for a given stage/step
- Review carryover easily through automatic application of detection limits (DL) and quantitation limit (QL) logic to add the '<' (within a stage or for cumulative carry over)
- Compare spiked impurity studies for multiple batches
- Export results to Microsoft Office (*.docx and *.xlsx)
Calculate carryover of impurities across stages with automatic application of detection and quantitation limit logic for easy review of process data
Export carryover calculation results directly to Microsoft Word™
General Enhancements
- Compare theoretical and detected degradants more easily through import of theoretical chemical data (as *.sdf) [+]
- Attach multiple LC/UV/MS datasets to a single stage
- Manage chromatographic method data within projects, including multiple methods per stage
- Import validated relative retention times (RRT) from instrument vendor software
- Retain the connection between hyphenated datasets on transfer between the database and processing interfaces
- Electronic signatures supporting GxP validated workflows—easily build multi-level hierarchy using the 'Required Existing Signatures'
- UTF8 CSV formatting for export
Ease of Use
Numerous ease of use changes have been made based on feedback from users including:
- Navigate projects and processes more easily using the customizable Database Navigation panel
- Information important to each user (analytical chemist, process chemist, or project team lead) is more easily navigable through the customizable layouts panel
- Add reagent and solvent information as chemical structures
- Improved handling of reaction schema imported from third-party drawing packages—structures drawn above the arrow recognized as reagent/reactant unless defined otherwise by user [+]
- Search chemical, analytical, and meta data more easily, by project/process name
- Save time organizing process data through the automatic recognition of impurity fate upon addition of analytical data to a stage (i.e., automatic appearance of blue arrows in process map)
- Ensure interface consistency for all users with the capability to share a central configuration file
- Create custom views of the control chart, as tabs, for easy review of data
Integration and Scripting
- Create custom workflows and integrate with third party software through scripting capabilities
- Easily access Spectrus DB functionality via pop-up forms from within third-party applications, using a command line parameter
Performance Enhancements
- Navigate complex Luminata records with many stages and entities faster
- Specify the level in which calculations are activated (or not) to improve database browsing performance [+]
- Performance improvements for Database Spectrus DB Web API for loading spectra (.txt and JCAMP file formats) from the database
- Faster indexing and searching of NMR and Mass spectra in Spectrus DB Enterprise server
Security and Measuring Performance
- The Spectrus DB 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
LC/UV/MS Data Processing & Analysis
Learn more about tools for processing and analysis of LC/UV/MS data and general tools for multi-technique, vendor agnostic data handling [+]
Data Analysis
Intelligent Component Recognition
- Employ the Intelligent Component Recognition workflow (IXCR 2.0) to streamline identification of "known unknowns" in mixtures through spectral searching.
- Characterize chromatographic components by searching their associated MSn spectra against public and/or user-created spectral databases (*.nd9 or *.cfd formats)
- Screen GC/MS data using MS1 spectra, and LC/MS data using MS2 spectra (recommended)
- Conveniently review the top result for each component in tabulated view
- Evaluate hit quality via mass difference (Da, mDa, or ppm units), and numeric MS Match values
- Right-click to expand the structure candidate list for each component, with the ability to customize the total number of hits displayed
- Easily evaluate top structure hits using mirrored plot comparisons of experimental and database MS spectra
Intelligent Component Extraction—IntelliXtract
- Manually adjust the mass accuracy (Da) specified for assignment
- Differentiate between isobaric ions or isomers that partially co-elute
Targeted Component Recognition—IntelliTarget
- Track any formulae/structures that are not found by IntelliTarget (which detects compounds that are specified prior to spectral deconvolution) by choosing to include them in tabulated view.
- Compounds not assigned to peaks are labeled "Not Found" in the MS Match column
Metabolite Identification—User-Defined Reactions
- Identify a greater number of metabolites and degradants through addition of User-Defined Reactions. Simply specify a generic reaction mechanism, for example conversion of C=O → C-OH, and generate any relevant metabolites formed by this process
Peak Tracking
- Track peaks more efficiently by transferring unique entity names from the Table of Peaks to the Table of Components
Data Display
- 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
Luminata also contains spectral processing capabilities for a variety of spectroscopic techniques.
Click on each technique to read about what has been added.
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
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
- 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
