Mnova Verify

Mnova Verify is an analytical chemistry software tool from Mestrelab Research that automatically confirms the structural identity of chemical compounds by checking a proposed structure against experimental analytical data, including LC-MS, GC-MS, 1D NMR, and 2D NMR. It is designed specifically for synthetic chemists, medicinal chemists, QC experts, and process chemists who need reliable, reproducible structure verification without requiring deep spectroscopic expertise.

By coupling NMR techniques (¹H, ¹³C, and HSQC) with mass spectrometry in a single commercial off-the-shelf solution, Mnova Verify helps non-expert users make confident decisions while reducing the workload of analytical specialists. The software supports both singleton analyses and large-scale batch processing, making it equally suited to individual compound confirmation and high-throughput library or registration QC workflows.

Powerful Algorithm and Core Capabilities

• Automated processing and analysis of 1D and 2D NMR (¹H NMR, HSQC) and LC/GC-MS data.
• Generation of theoretical data for proposed structures, including prediction of ¹H, ¹³C, and HSQC NMR spectra as well as MS data such as mass ion, isotopic cluster, fragmentation, and MS/MS.
• Direct comparison of experimental and theoretical data to assess structural compatibility.
• Results presented through an innovative scoring system that combines score and significance into a single quality metric.

Flexible and Transparent Scoring System

• Assigns a quality score ranging from -1.0 to +1.0 for each proposed structure, reflecting the degree of compatibility with experimental data.
• Displays detailed results for every individual test applied during verification.
• Ranks multiple candidate structures to quickly identify the best fit with the experimental dataset.
• Allows users to easily re-examine and rework unclear or ambiguous results directly within the Mnova environment.
• Straightforward output that highlights inconsistencies and warns users of potential issues.

Automated Batch and Real-Time Operations

• Batch Mode: Verifies entire compound libraries, identifies samples unsuitable for assay submission, and automatically generates HTML reports for review.
• Real-Time Analysis Mode: Performs unassisted structure verification and reporting as datasets are acquired, enabling continuous QA without manual intervention.
• Flexibly accepts a variety of input data types and generates fully customized reports automatically.

Integration and Deployment

• Requires Mnova v10 or higher, along with the NMR, NMRPredict, and/or MS modules.
• Compatible with additional Mnova modules such as Mnova DB and qNMR for extended functionality.
• Available on Windows, macOS, and multiple Linux distributions including Debian 13, RHEL 8/9/10, Ubuntu 22.04/24.04, and as an AppImage.
• Integrates with workflow automation tools such as KNIME for fully automated structure verification pipelines.
• Related products include Mnova NMR, MSChrom, Structure Elucidation, Gears Verify, and the Mbook cloud-based ELN with built-in structure confirmation capabilities.

Mnova Verify is available with a 45-day free trial and is supported by a range of guides, application notes, and peer-reviewed publications covering topics such as automated qNMR, machine learning-enhanced NMR processing, and KNIME-based verification workflows.