Top features in Mnova 15.1

Mnova 15.1 is Here! 

We’re excited to introduce a range of powerful features designed to enhance your analytical experience. From advanced algorithms and innovative tools to key product upgrades, this release promises significant enhancements to streamline your workflows.

1. 13C/HSQC Molecular Search for Mnova NMR    

The 13C/HSQC Molecular Search has been integrated within the Mnova NMR plugin to assess whether a given experimental NMR dataset corresponds to a known compound or a new one. It performs a spectral search on a very large database of synthetic NMR datasets using ¹³C information from a 1D ¹³C and/or HSQC experiment, together with a molecular formula (e.g., from high resolution MS). The search returns a list of potential candidates, ranked by ¹³C RMSD similarity to the experimental data. It also offers direct links to PubChem for further molecule details. You can easily copy the best match into your Mnova document for seamless reporting.

To use this tool, a database is required. Please follow the instructions within Mnova to request access!

Figure 1. 13C/HSQC Molecular Search dialogs and table results

2. MCR-ALS algorithm for Mnova MSChrom & Advanced Chemometrics    

MSChrom now integrates the Multivariate Curve Resolution – Alternating Least Squares (MCR-ALS) algorithm for Peak Purity Assessment, streamlining decision-making. This new mode, available within the Peak Purity Options, can be applied to any chromatographic channel with spectral information. Mnova further enhances this capability by enabling the combination of multiple chromatographic channels, improving both reliability and performance. 

Figure 2a. Peak Purity – MCR results obtained from different chromatographic channels: UV, MS+, and MS-

This enhancement incorporates a powerful tool to our Advanced Chemometrics plugin, enabling more detailed peak purity results analysis with comprehensive data and plots that accelerate decision-making. 

Figure 2b. Peak Purity – MCR Results plots in Advanced Chemometrics plugin 

3. Molecule Match improvements for MSChrom 

The Molecule Match Scoring tool has been enhanced with the introduction of a new Mass Purity Threshold setting in the Molecule Match Settings of MSChrom. Matches with a mass purity below this threshold are ignored, effectively eliminating chance matches and giving more reliable results. In addition, a new threshold option has been added to the Molecule Match Settings for the number of lines in the Isotope Cluster to use in the matching stage. This setting improves match reliability for low S/N or heavy threshold data as is common in open access setups.

Figure 3. Enhanced Molecule Match Settings with the Mass Purity and Isotope Thresholds 

4. Enhanced capabilities for our ligand-binding screening tools Screen & Mix Design 

In this release, the Screen plugin has been upgraded to version 2.0, bringing significant enhancements. The redesigned user interface provides a smoother, more intuitive user experience, while the new Fragment Viewer enables a detailed examination of fragment binding results. Additionally, Screen DB – a new database functionality – enables you to save results, as well as to search, filter, and compare binding data with greater efficiency. 

Key updates include support for ¹⁹F Screening using a peak list as a reference, the use of median or maximal peak intensity changes for more accurate status determination, a convenient resume function that allows for the recovery of interrupted or aborted executions, and faster execution speeds. 

Figure 4a. Screen results with the defined ROIs and the Screen Viewer dialog    

To streamline the screening workflow, we have introduced Mix Design, an auxiliary feature of the Screen plugin, used to design mixtures of compounds with minimal overlap in their NMR signals. It is a common practice to pool 6-10 compounds together for 1H experiments, or 20-40 compounds for 19F experiments, to reduce both the measurement time and the amount of target protein required (and hence the cost). However, when analyzing such data, minimal peak overlap is critical for deconvoluting the mixture and identifying the hits reliably. 

Figure 4b. Results of the Mixture No. 10 and Mix Design Viewer 

5. A Python Engine for Enhanced Scripting Capabilities 

Mnova 15.1 introduces a new Python Engine, to enable scientists use this widely adopted scientific programming language to execute Mnova functions and create user-designed tools tailored to their workflows and needs. A dedicated Python documentation contains comprehensive details of all available Mnova modules and their corresponding classes, allowing users to seamlessly interact with Mnova’s capabilities through Python. 

Figure 5. ¹H NMR multiplet analysis using a Python script in Mnova 

6. JSON Export for LC/GC-MS and Chemical Structures 

Mnova now supports exporting LC/GC-MS data and chemical structures in JSON format, as it already does for NMR data. JSON is a text-based format that is suitable for consumption by many systems and most programming languages can interact with JSON directly, making it ideal for data processing pipelines and long-term readability. With Mnova 15.1, interoperability is improved by allowing you to save your data in a non-proprietary format, making it much easier to extract and parse the data.  

Figure 6. JSON format options for saving data in Mnova 

7. Dataset Status Monitoring Table for Mnova Gears Runs 

This intuitive dashboard provides real-time monitoring of the processing status for each dataset, with each dataset organized in its own row. The table displays the dataset’s status (Waiting, Running, Finished, Error) and processing time, using color-coded indicators for quick visual reference. Users can click on any row to open a detailed dialog box with specific information about the dataset. This streamlined interface eliminates the need to sift through lengthy log files, allowing for a quick assessment of which datasets have been processed, encountered errors, or are still running. 

Figure 7. Dataset status monitoring dashboard 

8. Gearbox – A New Application for Batch Job Execution 

Gearbox allows users to run multiple experiments across different batches without the need for manual submissions through the UI. Typically, with Mnova Gears, users must launch each batch analysis after the previous one is complete. With Gearbox, however, experiment configurations or requests can be saved to a designated folder, and the software will automatically run them sequentially. This automation simplifies the workflow, allowing you to focus on other tasks while Gearbox handles experiment submissions and execution. 

Please note, this feature requires a specific licensing model. Ensure you have the appropriate licenses to access it. 

Figure 8. Gearbox configuration panel 

9. Enhanced Efficiency and Usability of Chrom Reaction Optimization and Affinity Screen

This Mnova release introduces significant improvements to Chrom Reaction Optimization, streamlining workflows and optimizing data analysis for a more seamless user experience. These enhancements allow users to focus on their analysis rather than the setup process. Additionally, the release brings upgrades to Affinity Screen, enabling users to sort, search, and review ligands more efficiently, supporting advanced analysis and boosting research productivity. For more details on the new features in each plugin, please refer to the full changelog.