Software for CMC Process Development | What's New in Luminata

Version 2021

Version 2021 of Luminata adds new features, including antibody drug conjugate (ADC) integration, and improves existing ones. Read below for details, and contact us for help upgrading your software.

New Features

Manage Your EasyMax Route Development Data with the iControl Tool

Combine manual aliquot sampling data with reactor data (from the Mettler Toledo EasyMax iControl Synthesis reactor). See reactor measurements and analytical results together to comprehensively understand route development.
Access all your data in one place:

View the Mettler Toledo trend plot
Create in-process control maps and end-point maps with processed or pre-processed data
Create a dynamic kinetic plot
View all metadata fields
Link operations Excel documents with generated XML files
Manually add time points
Truncate regions within the trend plot

Luminata brings together data from EasyMax through the iControl tool, along with the process map, analytical data, and kinetic plot.

Manage Analytical Data for Antibody Drug Conjugates (ADCs)

View and navigate data from each stage of ADC production (from development to manufacturing). See:

Reaction conditions for the antibody, linker, and payload
Linker structure and composition information (including impurities)
Payload structure and composition information (including impurities)
Product-related impurities

Example ADC structure in Luminata.

Mirror and Transfer Luminata Environments

We added new capabilities to mirrored databases:

Read/write access
Ability to select records for mirroring. You can also filter/select by compounds, reactions, or batches.

Batch genealogy records can now be transferred from one SpectrusDB server or database scheme to another. This will allow partner organizations to share batch information.

Test Method Specification

You can now use test method specifications to set specified levels for the intended product and all associated impurities in production or development batches.

A warning is displayed when a batch of material is "out of specifications": the relative amount appears in red, informing you that this material should be further investigated.

Improved Features

Simplified Data Visualization for Quick Decision Making

You can now hover your cursor over the "?" (warning) symbol to display descriptive text which explains the cause of the warning. You can also click directly on the "?" symbol to start the warning resolution procedure.
You can now filter to see an alternate view with of the Luminata Reaction Map with only the reaction backbone.
It is now possible to wrap Luminata Reaction Map into multiple rows to make long syntheses more legible
You can now create temporary dynamic family trees for batches from the Compound References control. This allows users to visualize the family tree of a given compound.

Expanded Record Content

You can now rename projects and processes in all records where current project and process names are used.
You can now filter sub-levels in the navigation panel in Impurity Master Mode.

Expanded Process Scheme Capabilities

You can now edit retention time and relative retention time (RRT) columns in the Entity Table
The carryover table now provides the option to preform carryover calculations using peaks of different types. Previously, users could only perform carryover calculations using the same analytical method.
You can now simultaneously perform carryover calculations with 2 or more Input/Ouput Sample IDs
The carryover table will now track impurity fate even when the impurity disappears and reappears in consecutive steps. (E.g., if an impurity appears in Stage 1, is not found in Stage 2, and appears again in Stage 3, it is now tracked from Stage 1 to Stage 3.)

Batch Genealogy Records

You can now select predecessors when registering a new batch. This allows you to track which batches of material were used in each batch.
The Batch History Entities Table is now called the Batch Description Table. The Batch Impurities Table is now called the Genealogy Analysis Table.
You can now track the family tree and processes used in the production of each batch using the Luminata Batch Relations Table control.

View the batch family tree and associated process map.

Server Side Improvements

Improved logging of transactions to the database, e.g., view all successful and failed user logins
You can provide administrative privileges (to create, edit, and/or delete record sets) to LDAP users or groups

Ease of Use Improvements

Find synonyms in the dictionary for chemical names when editing solvent/reagent names
Find peak/compound names and synonyms using the dictionary when attaching stage/batch chromatograms to LC/MS/UV projects
Unselect all unknowns or zero integration/height peaks in Peak Matching dialog box
If the Components Table in a LC/UV/MS project is empty (does not have any assigned components), the Peak Table will now be used to import data. Previously, no data would be imported.
Batch Genealogy ease of use improvements: [+]

Refinements in Database Search Capabilities

Improved search for structures that include graphical objects, molecules with chiral centers, and data range values

Search for large/complex molecules where graphical objects are used to represent defined formulas

Represent complex molecules with graphical objects, e.g., proteins, antibody-drug conjugates, nanoparticles on surfaces, etc.

Improved search for structures that contain chiral atoms with "&" and "or" enhanced stereo labels (where "&" denotes a racemic center and "or" denotes relative configuration). Previously the labels provided incomplete/incorrect search results. [+]

Query Exact Search Results Substructure Search Results

A F

B G

C H

D I

E J

In the search query, "or" labels indicate a search for the same relative chiral center configuration.

An exact search returns C and D as results. A and B are not returned since they have absolute stereo configuration, not relative. E is not returned because the centers have different relative configurations.

In a substructure search, only F–I are returned as results because those structures (can) have the same relative configuration as the query. J is not returned because it has a different relative configuration.
Search results of ranged values are more reproducible (e.g., when searching for compounds with a melting point of 65°C, record sets with the following in the melting point field will now be returned: 50-100°C, <100°C, >50°C)
Search Compound dialog box now included in navigation panel

Browser-Based Deployment

Database admins may set up web API user authentication using O-Auth for speed of access
Choose read-only or read/write access for web API users

Technique-Specific Features

Luminata contains spectral processing capabilities for a variety of spectroscopic techniques. We've improved features for these techniques as well:

Analysis of LC and LC/MS Data with Luminata
Display Fragment Structures as Peak Annotations
- You can now annotate peaks with their associated fragment structures. This works with fragment structures assigned manually or via Auto Assignment.
Record and Automate Frequent Actions
- Record automatic and manual processing actions for LC/UV/MS data in the Recording Log. Stop and start recording by clicking Recording in the toolbar or by using the Recording Log dialog box.
- Automate actions by generating a script from actions saved in the Recording Log
Access More Features by Converting Flat Chromatograms into Hyphenated Data
- Turn flat (single-channel) chromatograms into hyphenated data to access Projects and the Table of Components. Now single-channel and multi-dimensional datasets will have a consistent look.
Get Better Results from Automatic Processing with IntelliXtract 2.0 and IXCR 2.0
- You can now set an Abundance Threshold for components to be identified via spectral search
- Auto Interpret Component Spectrum now gives more accurate adduct labels. We added checks for adduct pairs like [M+NH3+H]+. We also improved annotation of multiply charged ions and multimers.
- You can now see the retention time difference (tR Difference) between experimental and reference chromatograms in the Table of Components
- We made spectral search faster
Improve Processing with More Tools and Options
- You can now match peaks between chromatograms in an LC/MS series. Both manual and automatic matching are available. Previously, peak matching was only available between datasets opened in separate windows (not in series mode).
- Subtract one DAD (diode array detector, LC/UV) dataset from another. For example, you can correct a sample chromatogram and spectrum by blank subtraction.
- We improved the peak detection algorithm, and added the Baseline Liftoff and Baseline Touchdown options, so you can refine the integration by moving the start and end points of the peak
- Generate formulae for multiple m/z values within a mass spectrum, while setting individual parameters for each mass range
- You can now annotate spectra with fragment losses (e.g., loss of HCl)
Filter MS Searches by Polarity
- When searching databases by spectra, the search now returns only reference spectra with the same polarity as the query
Analysis of NMR Data with Luminata
Define Co-existing Rotamers in NMR Spectra
- You can now define and report co-existing rotamers. Select the rotamer peaks in your spectrum and identify them as rotamers. You can then adjust the proton ratios with 0.1H accuracy.
Unfold Folded 2D Spectra to Get the True Position of Peaks
- You can now unfold folded 2D spectra along the F1 axis to reveal the correct positions of peaks
Left: overlaid HMBC (red) and HSQC (green) spectra of azithromycin. The signals from HMBC appearing at ~0 ppm in ¹³C belong to folded peaks. Their true position is greater than the HMBC upper F1 range. Apply process-correct aliased frequencies to adjust the spectrum along F1 range. After unfolding, the signals appear at their correct position around 220ppm (right).

Integrate All Peaks in Series of NMR Data
- In Group mode, view peak integral values for all spectra in a series
A series of 1D ¹H NMR spectra for ethylindanone. In group mode, you can display and selectively position the integral values for all peaks in the series.

Previous Software Versions

Version 2020
Support for Process Control Justification
- Use graphing tools to plot data of interest, visualize trends, and support decision-making
- Conveniently visualize LC/UV/MS data, chromatograms, reaction parameters, and unit operations (temperature, stir rate, etc.) data in a single interface for dynamic and comprehensive risk assessments
Improved Visualization of Data to Aid Decision Making

Process Schemes
- Easily see the occurrence of any compound (intermediate, impurity, API, etc.) in individual reactions or batches
- Conveniently view complete data for a complex project that has been divided into several processes through creation of a master Process Campaign
Batch Records
- Manage the batch materials created throughout your scattered supply chain more easily with automatic connections between predecessor and successor batches
- Visualize the reaction scheme for the current batch
- Add drug substance compound structure to a batch
- Set up different batch material styles to easily visualize batch genealogy (e.g., for materials prepared by different CMOs)
Expanded Record Content
- Add multiple identifiers to chemical structures (e.g., synonyms, abbreviations, common names)
- Include PDFs and images in reaction stages and batches to consolidate process data in one place
- Include live links to browser-based, third-party systems to consolidate process development information in one interface
- Filter chromatographic data more easily for risk assessments using the new "Master Impurity Mode" screen form
Ease of Use Improvements
- Organize project data as appropriate for your organization—include multiple sub-levels in the navigation panel for clear project distribution (e.g., Project name > Process name > Campaign)
Process Schemes
- Select relative amounts in each stage for effective risk assessments and easier decision-making
- Reduce manual transcription with the ability to transpose impurity arrows for a repeated synthetic reaction with associated impurities
- Include non-numerical values in the relative amount field
- Conveniently select the desired name for a compound to help identify different compound/entity sources
- Easily add impurity structures via the ChemSketch interface
- Edit the reaction scheme to insert an entity
- View automatically generated SMILES strings in the entity table for export to third-party systems
- Add structures directly into the Add Entity dialog box
- Unify compounds based on chemical structure, even when a variety of compound names are used
- Search and filter content in Tables
Batch Records
- Conveniently make batch-to-batch assessments to identify the presence of new/genotoxic impurities
- Automatically connect impurities in a batch scheme when attaching chromatography data
- Select from a variety of units for a drug substance batch (e.g., Ton, Kg, etc.)
- Manually add impurities and/or associated meta data to batch
Databasing

Database Client
- Attach files to lines in tables (Word, PDF, Excel, JPEG, etc.)
- Connect record sets by User Data to display linked meta data
- Consistency in the handling of "dates"—computer default date setting may be enforced; user may select the date format of imported fields
SpectrusDB Server
- PostgreSQL database server 12.2 included in installation package
- Improved performance for remote databases through mirroring of record sets between two Spectrus DB Enterprise servers (read only)
- Manage Database groups and Users when LDAP or Custom Authentication is active
- Update of audit trail upon change of record ownership
Technique-Specific Features

Luminata contains spectral processing capabilities for a variety of spectroscopic techniques.
- Processing and Analysis of LC/MS and Chromatography Data with Luminata
  Data Import
  - A new "Connect To" plug-in allows data import from Agilent™ OpenLab™
  - Data import from Waters™ MassLynx™ version 4.2
  - Upgraded data import from Thermo Scientific™ Xcalibur™
  - Import additional information from Shimadzu® LabSolutions™ including component spectra, information about components and peaks, XIC curves, and peaks detected in SIM and MRM traces
  Data Analysis
  
  Chromatography
  - Quantitatively analyze chromatographic data
  A calibration curve is automatically generated from chromatograms of calibration standards.
  
  Manage Data from Multiple Instruments
  
  Keep track of settings for each instrument by setting up instrument profiles
  - Make profiles for single chromatogram data using the new Chrom Profile Manager—set and save chromatogram parameters for each profile
  - New features for LC/UV/MS profiles
  LC/MS
  
  IXCR (Structure ID by Database Search)
  - Conveniently match components identified by database search to the reference database and record of the candidate structure
  - Search databases with MS2 spectra that do not contain a parent m/z ion (e.g., spectra acquired with Data Independent Acquisition)
  - Easily compare the retention time of a component to that of its candidate structure and view the retention time difference in the Table of Components
  Peak Integration
  - Choose how to calculate XIC area %—either by using a single ion (Single mode) or by summing together all fragment, adduct, and component ions (Summed mode)
  Retention Time
  - Calculate relative retention time for GC-FID data
  - Import retention time from *.SDF files into the Table of Components
  Data Display
  - Easily see which scans are averaged to produce a component mass spectrum
  - View InChI and SMILES structural descriptors in the Table of Components
  - Customize the number of decimal places displayed for assigned and XIC m/z values in the LC/UV/MS legend
  - Lock x-axis display range for spectra in LC/UV/MS datasets
  Reporting
  - Report LC/MS and LC/UV traces with or without baseline subtraction
  - Toggle on/off the "Ion Mode" label on mass spectra
  - Toggle on/off the labels of MS curves
- Processing and Analysis of NMR Data with Luminata
  Data Analysis
  - "TMS aware" analysis—only the smallest peak closest to 0 ppm is automatically identified as TMS if the proposed structure contains a Si-CH₃group
  - Improved peak picking of small signals in overlapped regions of 2D spectra for more accurate data analysis
  - Correctly identify NOESY peaks corresponding to negative NOE
  Reporting
  - Easily include the calculated chemical shifts for ¹⁹F, ³¹P, and other X nuclei in report
  Ease of Use
  - Delete 2D annotations and dark regions directly in the spectrum with a single click
  - Higher integral maximum (>32,000) to accommodate the larger dynamic range in modern high field NMR instruments
  - Flag critical correlations on the structure and related peak(s) for quick review
  Mark and view the critical correlations on the structure and related peak(s).
Many other improvements have also been made to the software. Contact us below to learn more and to discuss updating your software installation.
Version 2019
As of v2019 ACD/Spectrus is compiled in a 64-bit architecture allowing the software to take greater advantage of system resources.

Introducing Batch Genealogy
- Track each and every batch created for a given process, and easily attach corresponding batch analytical data (chromatograms, mass spectra, etc.) to view any quantitative impurity tracking trends
- Import and batch process forced degradation LC/MS datasets containing records across different time points
- Overlay all chromatograms from a particular stage of interest across batches to contrast data visually, plus choose to designate a reference chromatogram for further comparisons
- Select to view a particular batch from within the family tree (to show only its predecessor and successor batches) for complex batch genealogy maps
- Toggle between horizontal (left to right) and vertical (top to bottom) batch genealogy visualization schemes
- Track batches numerically through the implementation of the Batch Impurities Table
- Show and/or hide any specific impurities in the Batch Genealogy Map
- Track degradants across batches and link their carryover values by connecting related impurities
- Append images to the Batch History Table—particularly useful for tracking the visual composition of batches (e.g. micrographs)
Reactions
- Use expanded capabilities in the Luminata Process Map and Table of Compounds/Entities:
Data Integrity
- Ensure data integrity in validated environments by specifying that only signed *.spectrus files can be attached to Luminata records
- Choose to prevent editing of peak amount values imported from chromatograms
- Add permission requirements to export Spiked Impurity Tables to Microsoft Word, or to perform automatic carryover calculations
- Choose to prohibit adjustments to the collection of data columns in the Table of Compounds/Entities
Ease of Use Improvements
- Group Luminata records by project or type of process in the Navigation Panel
- Add popup forms to the Luminata Navigation Panel, and customize their arrangement with tailored screen layouts
- Add multiple *.spectrus files to a selected stage or batch simultaneously
- Display additional data columns in carryover tables (i.e., stage, class, batch, etc.)
- Configure the carryover table to show chromatographic data for all entities from a target class at once, and across multiple stages
- Report directly into Microsoft Word from Luminata
Technique-Specific Features

Luminata contains spectral processing capabilities for a variety of spectroscopic techniques.
- Processing and Analysis of LC/MS data with Luminata
  Data Analysis
  - Independent control of chromatograms in hyphenated (LC/MS) datasets
  - Greater flexibility in data analysis and annotation of MSn spectra through independent control of individual spectral panes (undock MSn spectra as individual panes)
  - MSn component spectra are created automatically when a chemical structure is manually assigned to a component
  - Automatically calculate relative retention times
  - Choose between Daltons or ppm for mass accuracy (also applies for component extraction—IX 2.0)
  Intelligent Component Recognition
  - Search remote databases when applying the Intelligent component recognition (IXCR 2.0) workflow
  - Apply a variety of filters as part of database search criteria
  Database Search for Known Unknowns (MS Structure ID)
  - Search results from PubChem and ChemSpider databases include IUPAC name (and CAS number where available)
  Intelligent Component Extraction—IntelliXtract
  - MSn component spectra are created automatically when a chemical structure is manually assigned to a component.
  General Ease of Use Improvements
  - Export the 'Table of Components' as .txt, .csv, or copy to clipboard
  - Synchronization between Table of Components and LC/UV/MS legend
  Data Display
  - Undock MSn spectral panes for flexible visualization and review
  Databasing
  - Greater flexibility in spectral management through the ability to store LC/UV/MS dataset components as individual records
  Selection of components of interest for storage as individual database records from either the Table of Components or the MSn Tree
- Processing and Analysis of NMR data with Luminata
  Data Analysis
  - Streamline the analysis of mixtures by applying Targeted Profiling to 1D spectra of samples with known composition and variable concentrations of components
  - Structure Aware Analysis now supports automatic peak picking in ¹³C spectra of compounds containing ³¹P, as well as ¹⁹F atoms
  - Easily import and use corresponding *.spectrus files as 1D projections for your 2D spectra
  - Display a larger dynamic range to accommodate newer instruments
  - 'Known Structures Search' results from PubChem databases now display IUPAC names
  Ease of Use
  - More options for controlling the offsets for data series
  - Choose to display/hide the axis label for 1D spectra
  - Directly calculate the HSQC-DEPT from the structural window
  - Accommodation of large datasets (limited only by the user's Windows OS version)