Mnova Structure Elucidation

Simple and robust way to elucidate your structures by NMR

We have just implemented a Computer-Assisted Structure Elucidation (CASE) system, which will take you from NMR data to structure through a simple to use and learn workflow.

Combines latest advances in 1D and 2D NMR peak picking strategies (GSD deconvolution, filtering, smoothing), new approaches to constraint generation and handling and the latest methods for structure generation based on the constraints.

SPECIAL PROMOTION: Mnova Structure Elucidation is “Product of the Month” during the month of November. All Academic Licenses have a 80% OFF and all Industrial Licenses a 25% OFF. Until 31st of December 2017.

Structure Elucidation

Overview

Structure Elucidation

Highlights

  • Intuitive and easy to use software program with a well defined steps workflow
  • High quality processing, analysis and presentation of spectra (deconvolution, peak picking, integration, multiplet analysis, etc.) running Mnova powerful engine in the background.
  • Facilitates the inference of the molecular structures on the screen, instead of on the paper. It speeds up the elucidation workflow.
  • Makes structure elucidation available to non-experts users.
  • Combines latest advances in 1D and 2D NMR peak picking strategies (GSD deconvolution, filtering, smoothing).
  • New approaches to constraint generation and handling.

STRUCTURE ELUCIDATION

Workflow

Step 1

Input molecular formula and NMR data using the data browser.

Step 2

Data parsing, visualization and processing based on Mnova NMR functionality.

Step 3

Interact with connectivities graphically and on Spectral Data table.

Step 4

Fast and interactive peak picking is translated to connectivities.

Step 5

Generate potential structures (COCON structure generator).

Step 6

Rank potential structures using 13C chemical shift predictions.

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