What’s New in Luminata® Version 2025

Attach Data from Records in a Spectrus Database

• You can now attach LC/UV/MS datasets and chromatograms, including peak names, from records in a Spectrus database to Luminata reaction records. Search and retrieve these datasets from within the Luminata interface using configurable metadata fields.
• This functionality bridges two platforms: Spectrus database as the analytical data management system and Luminata as the decision support tool for pharmaceutical development.

Direct Export to JSON Format

• You can now export compound record sets as JSON files directly from Luminata. The resulting file contains all contents of the record including user data, tables, notes, and chemical structures.

Data Analysis & Processing

Map a Broader Variety of Transformations

• You can now create transformation maps for more study types including solid form screenings. New features in the Batch Genealogy Map interface allow you to:
  • Add distinct bidirectional arrows
  • Display metadata fields above or below arrows

Calculate Incremental Cumulative Carryover

• You can now calculate the cumulative carryover at each stage in the process, known as the Incremental Cumulative Carryover. Previously you could only calculate the cumulative carryover over all stages.
  • The incremental cumulative carryover for stage n is calculated as:

Visually Assess Variability with Color-Coded Heat Map of Impurity Levels

• You can now replace the randomized default colors in the columns of analytical results of the Control Chart with a customizable color-coded heat map to easily assess impurity level variability

Create Non-Linear Project Maps

• You can now create more complex Project Maps for forced degradation and stability studies with the capability to create branching and converging steps

Databasing

Add Live iControl Trend Plots to Luminata Records

• You can now attach live trend plots from Mettler Toledo’s iControl directly to an existing Luminata record

Easier Database Navigation with Improved Organization

• You can now more easily find the records you need in the Database Navigation tree with more intuitively organized sub-levels

Ease of Use

• You can now quickly collapse or expand all the records contained within a node of a Project Map with the new +/- icons on each node
• You can now align and adjust stages, stage labels, and embedded objects in Batch Genealogy and Process Maps
• You now have the option to hide all branches in the project map except for the selected one
• You can now automatically populate the main compound across all stages when creating a Project Map of a forced degradation or stability study
• You can now create Carryover Snapshots for all impurities of a process stage simultaneously
• You can now customize the caption of a Carryover Snapshot when it is being created
• You can now reorder Carryover Snapshots in the record tree
• You now have the option to copy Carryover Snapshots to the new record when cloning applicable records
• You can now draw reactions more easily with the addition of 1700 structures and 13,000 names available to search in Dictionary, including common reagents and catalysts
• You can automatically revert back after showing all tabs of open data with the new Fit to Tab Names button

Luminata JS, formerly referred to as the Luminata web client, updates include new features to share results from any widget with a hyperlink and create custom tables. There are also improvements to database querying and handling of search results.

Create a URL Hyperlink to Share Results and Data

• You can now create a hyperlink from any widget to share data with other Luminata JS users. Hyperlinks to filtered tables retain their filtered state when opened.

Create a Custom Overview Table

• You can now create a custom table and choose the columns you wish to show and hide in the Project Overview widget

Get an Overview of the Metadata and Analytical Data of an Entire Project

• You can now view all metadata and see an overview of the analytical data of each reaction record within a project with the new Sample Mode in the Process Table

Filter Table Data Within Columns 

• You can now filter data in a table by the values within a particular column. Filter by:
  • Date (later than, earlier than, date range, exists)
  • Numbers and Ranges (equal to, more than, less than, in range, exists)
  • String (includes, exact, contains word, exists)

Import Data from Katalyst D2D

• You can now more easily transfer data from high-throughput experiments into Luminata with the ability to import results from Katalyst D2D’s Alternate Review Table

Import Process Maps Directly in Luminata

• You can now import *.sk2 and *.cdx files directly in the Luminata interface

Expanded and Improved Export of Data from Database Records

• You can now export all record components as *.csv and *.txt files
• Options for exporting structure data to SD files have been expanded to include the MOL file version, extensions, and labels

Import Analyzed NMR Spectra from Multispectra JCAMP Files

• You can now import processed and assigned 1D and 2D NMR spectra from multispectra JCAMP files produced by third-party software as multiple separate spectra

New Formats for MS & Chromatography Data Import

• You can now import data from the following formats:
  • TetraScience for Empower (*.json) DAD (LC-UV)
  • Waters Micromass Fraction Lynx (*.fpt)

Improved Import Filters for MS & Chromatography Data

• You can expect improved import filters for easier data analysis:
  • Shimadzu IO module
  • Waters Micromass OpenLynx RPT data to include labels of ELSD traces
  • Agilent Chemstation (*.D) folders containing multiple *.ch files will be imported together

As always, you can process data from various analytical techniques with Luminata. We’ve improved features for data processing, re-processing, and interpretation as well.

Processing MS & Chrom Data with Luminata

Data Analysis & Processing

Improved Peptide Fragmentation

You can now more easily interpret your spectra for complex linear and cyclic peptides.

• Fragment and label complex linear peptides as a, b, c, x, y, and z ions
• Generate fragment ions for cyclic peptides based on the Roepstorff-Fohlman-Biemann nomenclature
  • Cyclic fragments are labelled using the anJK format where:
    • a = type of peptide ion (e.g., a, b, x, or y)
    • n = number of amino acid residues within the fragment
    • J = residue at the N-terminus end of the cycle break
    • K = residue at the opposite side of the cycle break

Mass spectrum and fragmentation table showing fragmentation of cyclic peptide and anJK peptide ion type.

Simplified User Input and Analysis  

Improvements simplifying user input and analysis in quantitation have been made:

• Calculate and display the mean and %RSD for retention time and area in the calibration table for replicates
• You can now transfer the standard compound name to Table of Peaks

Better Efficiency in Intelligent Component Recognition Workflow (IXCR) 

• You can use a dynamic mass range to reduce the spectral search criteria to 0.5 Da above the molecular ion which will also change your HQI score accordingly
• Automatically populate desired indices into the Table of Components when they exist in a searched database to more easily compare retention characteristics

Enhanced Data Analysis and Interpretation

Several improvements have been made to the IX, IXCR, and ITA algorithms, including:

• You can now control the conversion of spectra from a profile to centroid spectra (IX 2.0, IXCR)
• You can now interrogate your data further with automatic creation and display of MS3 Component spectra following processing (manual assignment, IX 2.0, IXCR, and ITA)

Simplified Chromatogram Peak Detection

• Filter your picked peaks by setting a minimum area threshold (as a percentage of the total) and automatically integrate all peaks above this limit

Improved Visualization of Chromatogram Structures 

• You can adjust the size of structures displayed on peaks to better visualize those of interest

Reporting

Display Intensity Values on MS Peaks

• You can now view detector and relative intensity values directly over mass spectral peaks for easier analysis

Improved Visualization of Structures on Chromatograms

• You now have the ability to display chemical structures more clearly on chromatographic peaks in your reports

Updated Default MS Reports

• You now have more control over MS reports with the ability to generate improved default mass spectra reports

Expanded Component Reporting Options

• You can now report component mass spectra by collision energy, and include component UV spectra, giving you a more complete view of your data

Ease of Use

• You can now remove any unnamed components from the Table of Components with a single click
• You can now more easily set modifications to your mass spectra analysis with an improved Component Interpretation Options dialog box
• You can now display intensity values (detector or relative) over mass spectral peaks to more easily analyze your data

Processing NMR Data with Luminata

Data Analysis & Processing

Allow for Small Variations in the Integral Range of Peaks in External Standard qNMR

• You can now do external standard qNMR calculations using peaks whose integral ranges are not identical between replicates, which often occurs when working with manually defined integrals

New Parameters to Support Broader Workflows in External Standard qNMR

• You can now perform external standard qNMR calculations using replicate samples with different masses but constant volume with the help of:
  • New parameters added to Concentration Calculation Tool and default report template
    • Average w/w% (averaged across different replicates)
    • w/w% RSD%
    • Maximum Peak-to-Peak RSD% (intrasample)
  • Mass and volume information included in the table of the Used Replicates popup menu

Customize the Position of Integral Curves

• You can now set a custom position for integral curves in the processing interface and reports by defining the desired vertical span of the highest curve in the displayed spectral region (as % relative to height of spectrum window, regardless of the vertical scale factor value)

Apply Unique Baseline Correction Parameters in Each Dimension of a 2D NMR Spectrum

• You can now apply baseline correction in each dimension of a 2D spectrum independently, allowing you to apply different parameters in each

Automatically Analyze Multiplets in ¹⁹F NMR Spectra

• You can now automatically analyze ¹⁹F spectra of structures with multiple fluorine atoms with an improved algorithm for better detection of first-order multiplet patterns

Improved Identification of Peaks Near Water in ¹H NMR Spectra in DMSO

• You can now more accurately identify spectral peaks that appear at a similar position as the water peak in ¹H spectra in deuterated DMSO (e.g., N-Me, O-Me, etc.) with an improved automatic analysis algorithm

User-Added Solvents/References Available to Macro Commands for NMR

• You can now utilize user-added solvents or references in macro commands by first invoking the new LoadSolventsTable macro command

Reporting

Optimize the Display of NMR Spectra in Reports

• You can now easily remove whitespace at the outer edges of frequency axes in 1D and 2D NMR spectra in reports. The new Auto Fit option in the Report Page Setup dialog box automatically selects a display region within ±0.5 ppm (¹H) or ±5 ppm (other nuclei) of the outermost peaks.

Summarize w/w% Values in qNMR Reports

• You can now include w/w% values for each replicate in the Sample Data table of a qNMR report

Ease of Use

• You can now quickly select/unselect all NMR integrals except for that of the solvent in external standard qNMR with new a context menu