Luminata What's New

Version 2018.1

Data Import

We continue to improve and support all major instrument vendor data formats. This version includes enhancements across techniques [+]

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)

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.

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

Version 2018.1

Data Import

Establish and optimize control strategies more easily with automated calculation of carryover from analytical data

General Enhancements

Ease of Use

Integration and Scripting

Performance Enhancements

Security and Measuring Performance

LC/UV/MS Data Processing & Analysis

Data Analysis

Intelligent Component Recognition

Intelligent Component Extraction—IntelliXtract

Targeted Component Recognition—IntelliTarget

Metabolite Identification—User-Defined Reactions

Peak Tracking

Data Display

Luminata also contains spectral processing capabilities for a variety of spectroscopic techniques.

Chromatography [+]

NMR [+]

Known Structure Identification Add-On

Data Analysis

Ease of Use

Optical/Curve [+]

Data Analysis

Reporting

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