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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.

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), including:
    • 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

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

  • 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.

Simplified Data Visualization for Quick Decision Making

  • 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.
  • 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
  • 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

  • Rename projects and processes in all records where current project and process names are used.
  • Filter sub-levels in the navigation panel in Impurity Master Mode.

Expanded Process Scheme Capabilities

  • 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.
  • 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

  • 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.
  • 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.
  • 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
  • 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:
    • Add a new batch/lot to a family tree from the navigation panel using the Register New Batch/Lot and Add Available Batch/Lot controls
    • When attaching LC/UV/MS spectra to Luminata from the Processor Window, you can select reaction stage by clicking on the reaction scheme image
    • Add several API compounds to a batch simultaneously
    • Compounds can now be selected by synonyms in the Add Entity and Register Batch with Structure dialog boxes
    • Impurities attached to batches can now be deleted
    • View relative amount values with the Batch History Impurities table for the batch compounds
    • Use your preferred unit for batch Amount IP and Amount OP by adjusting the configurable list in the irm_options.cfg files
    • Import LC/UV/MS projects or chromatograms from batch projects as well as batch impurities
    • Available Batch/Lot dialog box now has a query builder to prefilter list of available batches based on batch data field values

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 forumlas

    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.

    Improved search for structures that contain chiral atoms with “&” and “or” enhanced stereo labels

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
  • 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

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
  • Annotate peaks with their associated fragment structures. This works with fragment structures assigned manually or via Auto Assignment.
    • Find this option, and adjust structure size and style, in the MS Preferences or LC/UV/MS Preferences dialog box

      Fragment structures appear above the corresponding peaks in the mass spectrum
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.
    • This option automatically appears during data import. It can also be activated manually under Tools > Convert to Hyphenated Data.
    • Previously, single-channel chromatograms could only be imported as flat chromatograms, which don’t support features like the Table of Components

Get Better Results from Automatic Processing with IntelliXtract 2.0 and IXCR 2.0

  • 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.
  • 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

  • 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.

    Peak integration results before and after improving the integration algorithm
  • Generate formulae for multiple m/z values within a mass spectrum, while setting individual parameters for each mass range.
    • Select m/z values for formula generation by specifying the Abundance Threshold (%)
    • Define mass ranges, and set the types and numbers of atoms for each 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
  • 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.

    In the above structure, rotation around the amide bond is restricted, leading to 2 rotamers being formed. By defining H3a protons as doublets, you can adjust their proton ratios to sum to 1. This functionality is found in the Multiplet Analysis dialog box.

1H NMR (DMSO-d6) δ: 8.47 (d, J=7.0 Hz, 0.4H rotamer), 8.18 (d, J=7.0 Hz, 0.6H rotamer)

Report multiplet results for samples containing rotamers in US patent format, or create customized reports in most other formats.

Unfold Folded 2D Spectra to Get the True Position of Peaks
  • 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.