Structure Elucidator Suite™: Elucidate Complex Structures From Real Data

Why Structure Elucidator Suite?

Confidently Determine Relationship between the Structure and Spectra

• Structure Elucidator Suite uses industry-leading, CASE technology to resolve truly complex chemical structures from experimental data through complete de novo elucidation with quantifiable feedback

Auto-Generate a 2D Map of the Structure That Fits the Data

• View a Molecular Connectivity Diagram (MCD) that is created from the input NMR and MS data
• Edit the MCD based on your knowledge and experience to generate all the chemical structures that are consistent with your data

The Most Trusted CASE Software in the Industry

• >20 years of expertise in structure characterization and NMR prediction, and continuous development contribute to this innovative software application
• Structure Elucidator has been cited in >1000 peer-reviewed publications

Generate 3D Configurations for 2D Structures

• Visualize and select the best 3D configuration for your structures using NOESY/ROESY data

Don’t Waste Time on Previously Solved Structures

• Search the internal library of 2 million structural fragments and 425,000 chemical structures for partial or full structural matches of previously identified compounds

Faster Results with Automated Assembly of Data

• Efficiently resolve structures by collectively extracting information from all your analytical data (i.e., MS, IR, etc.) in a vendor-agnostic platform

Sort, Rank, and Filter with Ease

• View the ranking and generation of structures in real-time to quickly select the best structure/data fit

How it Works

Structure Elucidation Workflow

• Select and process your NMR data (phase, pick peaks, assign, align 1D curves with 2D spectra, etc.)
• Extract the molecular formula (MF) from high-resolution MS
• Automatically generate a Molecular Connectivity Diagram (MCD)
• Edit the MCD based on previous knowledge about the structure
• The software generates all potential structures based on the user-defined restrictions and input data
• Automatically sort and filter the candidates to determine the best match

The Most Used CASE Software on the Market

With more than two decades of development and contribution to de novo structure elucidation of thousands of natural and synthesized compounds, Structure Elucidator Suite has been featured in hundreds of peer-reviewed articles on Computer-Assisted Structure Elucidation. Including one of the most-accessed articles of all time in the Journal of Cheminformatics entitled “Computer-Assisted Methods for Molecular Structure Elucidation- Realizing a Spectroscopist’s Dream”

Product Features

Features of Structure Elucidator

• Structure Elucidation
• Best Structure Identification
• 3D Configuration
• Dereplication Using Structure Libraries
• Data Processing & Analysis
• Structure Verification
• Databasing and Reporting
• Multi-Technique Processing

Simplify Dereplication with Known Structure Identification

Speed up the identification of compounds with NMR data using a database of over 113.5 million known structures from open chemistry databases (e.g., PubChem) along with their predicted ¹³C NMR signals. Quickly identify whether an unknown compound has already been characterized by matching its experimental 1D (¹³C NMR) or 2D (¹H-¹³C HSQC and ¹H-¹³C HMBC) signal entries to those in the database.

Why Use a Computer to Elucidate Structures?

Computer-assisted structure elucidation (CASE) systems have significantly facilitated de novo structure elucidation, especially where the traditional (manual) methods would have been challenging or failed.

As compounds become larger and more complex, the number of possible constitutional isomers increases exponentially. While it may be manageable to resolve structures with 6-8 carbon atoms, as the number of carbon increases, the job becomes exponentially challenging. For example, an unbiased approach to characterizing a structure with 30 carbons means considering a few billion possible isomers.

With knowledge of chemistry, you may still be considering hundreds/thousands of potential structures. Adding heteronuclear atoms further expands the possible combinations. This is a formidable task to solve manually, regardless of your level of expertise.

In addition, the next closest structure to the best structure may only be slightly different, which makes it too difficult to distinguish without the assistance of chemically intelligent software.

CASE ensures that no potential candidate structures are overlooked, and all structural possibilities are considered. The inclusion of chemical shift prediction means that Structure Elucidator will suggest selecting the most probable structure in a fraction of the time of manual characterization.

Structure Elucidator Tutorial

Try the free structure elucidation tutorial with included example data. This limited version is available to introduce computer-assisted structure elucidation (CASE). For best results, use the software as an accompaniment to the book “Computer-Based Structure Elucidation from Spectral Data,” by M. Elyashberg and A. Williams.

Note: This tutorial package includes all the processing and interpretation functionality of Structure Elucidator Suite, but you will not be able to import new analytical data/spectra or save results to the database. This software is for educational use only.

Structure Elucidation Challenge

We are confident that ACD/Structure Elucidator Suite can solve really tough structures so we invite you to see for yourself. Challenge us to solve your toughest structures! Send us the data for an elucidation you have completed. We’ll send you the structure the software suggests. We’ve worked through data for lots of complicated elucidations with a 100% success rate!