What’s New in Luminata Version 2022

Table of Compounds

• The Table of Compounds can now sum peak volume by class using the Show Peak Amount Sums by Classes command
• You can now calculate changes in peak area between two stages using Peak Difference Mode in the Table of Compounds
  

  

• The Table of Compounds can now be filtered by specified peak area
• You can now select multiple relative amounts to appear in the control chart table. This added flexibility helps you to compare and visualize data.

Genealogy Analysis Table

• The Genealogy Analysis Table can now be filtered
• You can now calculate average values of peak amounts instead of individual values if several chromatograms are attached to a batch, and chromatograms contain the same compounds
  • You can find these Average Peak Amount Values in the Genealogy Analysis Table
  • You now have the option to edit peak areas and impurities data in the Genealogy Analysis Table with the irm_options.cfg file (this option is switched off by default)

Usability Enhancements

• You can now select which Luminata features are visible in the navigation panel by selecting them in the Show/Hide Selection Items menu

  

• The Luminata configuration file located on the server can now be edited using the Spectrus DB client if you have administrator permissions
• You can now create a set of cloned Luminata records based on data imported from .txt or .csv files. Each row in the imported table becomes a cloned record within Luminata. This reduces time needed to create cloned records.

  

• You can now export Luminata records as JSON files with API (application programming interfaces) platforms. JSON files can be used in data science and machine learning projects.

UI and Visualization

• Improvements have been made for data visualized in plate view:
  • You can now color objects in the Record Tree according to the color in plate view
  • Well position number is now displayed below the well icon
• Points on graphical plots are now highlighted when you navigate within a record with multiple ¹H NMR spectra

Ease of Use Improvement

• You can now copy and paste all the text from data input into a “Multi-line Edit Box” (a text box in a database record that allows data to be displayed over several lines). Previously, data could only be copy/pasted from single line boxes

As always, you can analyze data from other analytical techniques in Luminata. We’ve improved features for these techniques as well:

New Features for MS & Chrom Data Processing

Quantitation of LC/UV/MS Data

You are now able to quantify your LC/UV/MS data with an integrated quantitative workflow within the software. Samples can be quantified based on TIC (mass of compound), DAD (auto-extracted wavelength), or flat chromatogram (specific wavelength) to achieve accurate and reproducible quantitative data.  The quantitation tools provide curve fitting via linear regression with options to:

• Simultaneously quantify several compounds
• Process replicate samples
  • Plot the average and standard deviation represented by error bars
• Option to quantify additional unknowns after the calibration project has been constructed
• Create customizable reports containing calibration curve, compound metadata, summary table, statistics table, ANOVA table, and peaks table
• Automatically add calibration projects and individual sample files to a database

Inclusion of NIST MS Search

• You can now use the NIST MS Search in spectral searching (also available as part of the IXCR workflow)

  

Improved Hit Refinement for GC/MS Data with Component Deconvolution Workflows

• The software now supports radical cation (+^.) structures. You can now automatically identify radical cations in data interpretation

Improved Features for MS & Chrom Data Processing

Greater flexibility when working with series of flat chromatograms in hyphenated data sets (LC/UV/MS, GC/MS)

• Flat chromatograms and hyphenated data can be combined as series and saved as separate *.spectrus files. Table of Components, structures and biotransformation maps can be saved for each trace.

  

Transfer Peaks to the Table of Components

• You can now choose to merge or overwrite when transferring named peaks to the Table of Components

Filter Spectral Search Results by Spectrum Polarity

• You can now choose to filter spectral search results by spectrum polarity to ensure hits are relevant to your data

Improvements in Processing Multiply Charged Ions

Improved Verification of Multiply Charged Ions

• Now you can include multiply charged ions in the MS match verification of your molecular formula or structure

Find Target Ions

• You can now find target ions when any charge state (+/- 6) is present.

Set Filters for Auto-Peak Picking

• You can now set a minimum USP signal to noise ratio to filter out peaks selected in the automatic peak-picking algorithm

Report MSn Spectra

• You can choose to report multiple spectra by collision energy range and/or a specified value(s)

Increased Flexibility in Reporting LC/MS Data

• You can report peaks and components, one-per-page

New Features for NMR Data Processing

Process NUS Data with New Fast Algorithm

• You can now reconstruct 2D raw data acquired in Non-Uniform-Sampling (NUS) mode with a new, faster algorithm

Reference X Nuclei Spectra by Absolute Frequency

• You can now perform absolute referencing of the X nucleus (e.g., ¹⁵N, ¹⁹F, ³¹P, etc.) axis of 1D and 2D spectra based on a starting ¹H or ¹³C spectrum
  • For Bruker/TopSpin spectra of the same sample recorded consecutively, you use the observed absolute frequency of the reference signal from the ¹H or ¹³C 1D spectra to reference the X spectra

Identify Overlayed 2D Spectra from New Color Legend

• You can now see which color corresponds to which spectrum in a legend when overlaying 2D spectra

  

Use *.spectrus Files in Group Macros

• You can now execute group macros on multiple *.spectrus files

Improved Features for NMR Data Processing

Better Handling of Multiplets on the Side of Broad Water Peaks

• You can now get a more accurate integration of multiplets found on the edges of broad water peaks by enabling the Ignore Broad Water Peak option in your multiplet analysis

  

New Fields in the Table of User Data

• You can now see the reference and signal that were used in the Table of User Data
• You can now see the sum of all relative integrals for ¹H spectra in the Table of User Data

See When Fourier Transform is Active in Preprocessing

• You can now see when Fourier transform is active in the Preprocessing Options to prevent disruptions to subsequent tasks

Apply 1D and 2D Preferences to all Open 1D and 2D Spectra

• You can now apply a set of preferences to all open 1D or 2D spectra with a single mouse-click, instead of having to repeat for each spectrum