Mnova Structure Elucidation

Mnova Structure Elucidation, developed by Mestrelab, is a Computer-Assisted Structure Elucidation (CASE) system designed to take users from raw NMR data to confirmed molecular structures through a clearly defined, easy-to-follow workflow. It is built for organic chemists, analytical chemists, and researchers across academic, government, and industrial settings, and is specifically designed to make structure elucidation accessible even to non-expert users.

The software leverages Mnova's powerful processing engine to combine the latest advances in 1D and 2D NMR peak picking, deconvolution, integration, and multiplet analysis. By facilitating the inference of molecular structures directly on screen rather than on paper, Mnova Structure Elucidation significantly accelerates the elucidation workflow and reduces the barrier to entry for complex structural analysis.

Key Benefits

• Intuitive, easy-to-use interface with a well-defined, step-by-step workflow
• Incorporates the latest advances in 1D and 2D NMR peak picking strategies, including GSD deconvolution, filtering, and smoothing
• High-quality processing, analysis, and presentation of spectra powered by the Mnova engine running in the background
• Enables structure elucidation directly on screen, speeding up the overall workflow
• Makes CASE accessible to non-expert users
• Incorporates new approaches to constraint generation and handling

6-Step Elucidation Workflow

1. Input the molecular formula and NMR data using the integrated data browser
2. Parse, visualize, and process data using Mnova NMR functionality
3. Interact with connectivities graphically and via the Spectral Data table
4. Perform fast and interactive peak picking, which is automatically translated into connectivities
5. Generate potential structures using the COCON structure generator
6. Rank potential structures using ¹³C chemical shift predictions

Resources and Applications

• A starting guide and comprehensive manuals are available to help users get up and running quickly
• Video tutorials cover practical examples including structure elucidation of compounds such as Yohimbine and Ibuprofen
• Published research supports the use of Mnova Structure Elucidation with benchtop NMR systems, including de novo structure determination in undergraduate laboratory settings
• Related applications include structure characterization and identification and quantification workflows

Mnova Structure Elucidation is available for Windows, macOS, and multiple Linux distributions including Debian, RHEL, and Ubuntu, and integrates seamlessly with other Mnova products such as Mnova Core, NMRPredict, Verify, and StereoFitter. A 45-day free trial is available, and academic pricing discounts can be requested directly from Mestrelab.