Structure Elucidator Suite

Overview

The Structure Elucidator Suite is a leading software solution for computer-assisted structure elucidation (CASE), designed to determine complex organic compound structures from NMR and MS data. It provides a reliable workflow for de novo elucidation, generating and ranking candidate structures to identify the most probable one.

Key Features

• Automatically generate a Molecular Connectivity Diagram (MCD) from NMR and MS data, which can be edited based on user knowledge.
• Generate all potential structures that fit the input data and rank them to identify the best match.
• Determine 3D configurations from 2D structures using NOESY/ROESY data.
• Search internal libraries and databases to dereplicate previously identified compounds.
• Supports a wide range of analytical data, including MS and IR, in a vendor-neutral platform.

Benefits

• Over 20 years of expertise in structure characterization and continuous development.
• Cited in over 1000 peer-reviewed publications, making it the most trusted CASE software.
• Efficiently resolve structures by extracting information from all analytical data.
• Real-time ranking and generation of structures for quick selection of the best fit.
• Search through a vast database of known structures to avoid duplication of effort.

How it Works

1. Select and process NMR data, including phase correction and peak picking.
2. Extract the molecular formula from high-resolution MS data.
3. Automatically generate and edit the MCD.
4. Generate all potential structures based on user-defined restrictions and input data.
5. Sort and filter candidates to determine the best match.

The software also allows for the measurement and fitting of residual dipolar couplings to 3D conformers to determine stereochemistry. It supports spectral searches in PubChem and ACD/Labs databases, and uses DP4 metrics to assess the match between candidate structures and data.

Additional Features

• Compatible with all instruments and techniques for comprehensive data processing.
• Facilitates dereplication with a database of over 113.5 million known structures.
• Automates routine processing workflows and supports manual data processing.
• Provides a platform for full processing of all analytical techniques required for structure elucidation.

Overall, the Structure Elucidator Suite simplifies the complex task of structure elucidation, making it manageable even for large and complex compounds.