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Structure Elucidator Suite

Elucidate Complex Structures From Real Data

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Structure Elucidator Suite Overview

Characterize the Best-Fit Structure for Your NMR and MS Data

ACD/Structure Elucidator Suite is the industry-leading software solution for computer-assisted structure elucidation (CASE). It offers a reliable workflow and accurate results for de novo elucidation of complex organic compound structures.

Use Structure Elucidator Suite to:

  • Determine structures using NMR and other analytical data
  • Generate all the candidate structures that fit your NMR and MS data
  • Rank the generated structures and identify the most probable one
  • Determine 3D configuration from a 2D structure using NOESY/ROESY data
  • Dereplicate previously identified compounds
  • Search fragment databases or manually define fragments for partially known structures
  • Report the final structure and add SDFiles to the prediction databases
Benefits

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

Measure and fit residual dipolar couplings to 3D conformers to determine stereochemistry.

Search through available knowledge to avoid duplication of effort. Structure Elucidator allows spectral searches of PubChem and ACD/Labs databases.

Efficiently determine the best structure using DP4 metrics. This approach calculates the Match Factor based on the normalized multiplication of probabilities of each assigned atom (13C or 1H).

A molecular formula (MF) can be entered or determined from the MS data. A Molecular Connectivity Diagram (MCD) is then created based on the spectra and MF.

How it Works

Structure Elucidation Workflow

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  • 1 Select and process your NMR data (phase, pick peaks, assign, align 1D curves with 2D spectra, etc.)
  • 2 Extract the molecular formula (MF) from high-resolution MS
  • 3 Automatically generate a Molecular Connectivity Diagram (MCD)
  • 4 Edit the MCD based on previous knowledge about the structure
  • 5 The software generates all potential structures based on the user-defined restrictions and input data
  • 6 Automatically sort and filter the candidates to determine the best match
Customer Reviews
“We have just used ACD/Labs to solve an amazing structure. It worked like a dream...we just used 1H, 13C, HSQC and HMBC, manually picked the peaks (they were very well resolved) which took about 10 minutes. The software solved the structure in less than 30 seconds, producing just one possible structure which was the correct one! It's an organic molecule with an unprecedented carbon backbone, and I think we really would have struggled to work it out ourselves.”

Dr. John Lowe
NMR Spectroscopist/Academic Lab Co-ordinator, University of Bath

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”

Peer-Reviewed Articles

Product Features

Features of Structure Elucidator

  • A minimum set of 1D 1H, COSY, 1H–13C HSQC, 1H–13C HMBC is recommended for use by CASE systems
  • Molecular formula (MF) can be automatically generated from high-resolution MS spectra
  • All major types of analytical data, such as MS and IR, are supported
  • Find starting points for structure elucidation using the internal fragment library
  • A fragment can be automatically defined based on the starting material or analogs of the proposed structure
  • The difficulty of each problem is assessed automatically based on the information provided and the dataset
    • In truly complex datasets, higher difficulty indicates longer elucidation time
    • A difficult task may be indicative of errors in peak picking or insufficient correlations for some atoms
  • The MCD provides a 2D connectivity map of atoms and their correlations. It is generated automatically and can be manually edited
    • It is the starting point for structure generation
    • Different carbon hybridizations are denoted by different colors as calculated from the 1H and 13C chemical shifts
  • The MCD can be updated with forbidden and obligatory bonds (i.e., include or exclude known structure fragments, functional groups, ring sizes, etc.)
  • The software generates a complete set of viable structures based on the correlations observed in the experimental data and the MF
    • View the generated structures in real-time, in tile, table, list, or one record mode
  • The error associated with each candidate is expressed as a deviation value. This is calculated based on the average of differences of the experimental and calculated chemical shifts
    • Structural candidates are ranked based on their deviation values
    • 3 chemical shift prediction methods are available: incremental, HOSE code-based, and neural network
  • DP4 metrics can be used to assess the match between the candidate structures and data, calculated based on the multiplication of probabilities of each atom (13C or 1H).
    • DP4 metrics can help to identify the correct structure amongst the candidates in ambiguous cases
  • A potential 3D model can be generated from a flat (2D) structure (constitution) using NOESY and ROESY spectra
  • Use NOE data to view through-space correlations and stereobonds
  • Get immediate information on the number of potential conformers for geometry optimization
  • Autogenerate a Table of Results with unbiased ranking of all possible conformations, their relative energies, concentrations, mean distances, and agreement with NOESY/ROESY measurements
  • Identify previously characterized chemical structures by searching PubChem and Structure Elucidator Suite local libraries consisting of >100 million entries with Known Structure Identification
    Learn more
  • Internal library of over 2.2 million structural fragments can be used to search based on starting material, or analogs of the proposed structure
  • Perform manual and/or automatic data processing: Fourier transformation, calibration, peak picking, integration, multiplet analysis, etc.
    • Attach chemical structures to a spectrum for real-time visual feedback on peak/atom assignments
    • Synchronized peak picking and assignment across all spectra for a particular dataset
  • Conformer optimization and analysis using NOESY/ROESY spectra
    • Export generated conformers and analysis results as SDFiles (*.sdf) to allow processing in third-party software
    • Import conformers generated by third-party programs as SDFiles. This option will allow conformer analysis and matching of these imported conformers with NOESY and ROESY spectra
  • Numerical Match factor indicates the match between a proposed structure and the experimental dataset
  • A select number of alternative structures are provided along with a numerical Match Factor. These are based on the proposed structure and experimental data
  • All possible alternate structures and numerical Match Factors are provided by the software based on the experimental data, in real-time and without human intervention
  • Database experimental spectra, chemical structures, analysis results, and user data and notes
    • Populate user databases with thousands of spectra in one step with the Group Macro batch processing tool
  • Search databases by full spectrum or spectral region(s), peaks, spectral parameters, chemical structure and substructure, formula, molecular weight, literature reference, and user data text
  • Spectral search option based on the Euclidean distance, or squared or absolute difference methods; the search hits will be ranked by HQI (Hit Quality Index)
  • Create comprehensive reports and publication-ready images and tables with one click

Structure Elucidator Suite provides a vendor-neutral platform for full processing of all analytical techniques that may be required for structure elucidation.

  • Use the processing interface to process data from many analytical techniques
  • Analyze data:
    • MS: Interpret spectra, confirm molecular formulas, and screen spectral libraries for unknowns
    • Chromatography: Smooth, correct baseline, peak pick, integrate
    • Optical techniques: Correct baselines, pick peaks, and smooth
  • Automate routine processing workflows

Compatible with All Your Instruments and Techniques

  • JEOL
See All Supported Formats

Simplify Dereplication with Known Structure Identification

Speed up the identification of compounds with NMR data using a database of over 100 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.

More Reasons to Use Structure Elucidator Suite

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.

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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!

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What's New!

What’s New in Structure Elucidator Suite v2023

  • Updated library of structures from PubChem used for Known Structure Identification
  • Manually assign atoms in known fragments and sort UMCDs by number of corresponding 2D correlations
  • New Structure Organizer tool for easier reporting of projects with multiple structures
  • Include integral assessment in structure verification by NMR

Read the Full List of What’s New

Learn More about Structure Elucidator Suite
Blog

Janthinolide A

The structure of janthinolide A was established using MS spectrometry in combination with 1D and 2D NMR data (molecular formula C23H32N2O7), however it was later amended with the use of Structure Elucidator Suite combined with DFT based NMR chemical shift prediction.
Presentations

Revision of Natural Product Structures with CASE and DFT

A. Buevich, Merck

This presentation provides insight into how computer assisted structure elucidation can help you assign structures to data with confidence.
Articles

Enhancing Efficiency of Natural Product Structure Revision: Leveraging CASE and DFT over Total Synthesis

In this paper, we propose using CASE and DFT methods as tools for preventive verification of an originally proposed structure, and elucidation of the correct structure if the original structure is deemed to be incorrect.
Articles

Comparative Analysis and Structure Identification of Oxidative Metabolites and Hydrogenation Metabolite Enantiomers for 2-Fluorodeschloroketamine

Structure Elucidator Suite was used to determine the structures of two enantiomers of dihydro-2-fluorodeschloroketamine (dihydro-2-FDCK), contributing to the findings of this article.
Articles

Challenging Structure Elucidation of Lumnitzeralactone, an Ellagic Acid Derivative From the Mangrove Lumnitzera Racemosa

This article outlines the elucidation of the structure of lumnitzeralactone, a proton-deficient and highly challenging condensed aromatic ring system, by extensive spectroscopic analyses involving HRMS, 1D 1H and 13C NMR, and 2D NMR.
Articles

Ominoxanthone—The First Xanthone Linearly Fused to a γ-Lactone from Cortinarius ominosus Bidaud Basidiomata. CASE- and DFT-Based Structure Elucidation

Structure Elucidator Suite was used to rank the different possible structure candidates consistent with the scarce spectroscopic data of ominoxanthone.
Articles

Structural Reassignment of Two Polyenol Natural Products

Unusual polyenols that defied chemical principles were reassigned as the nucleosides, adenosine and uridine, using a combination of chemical intuition underpinned by CASE and DFT methods.
Articles

Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data

This publication presents Sherlock, a free and open-source CASE software where the user controls the chain of elementary operations through a versatile graphical user interface.
Articles

New Oligomeric Dihydrochalcones in the Moss Polytrichum commune: Identification, Isolation, and Antioxidant Activity

In this article, the unknown screening and identification of organic compounds in Polytrichum commune were carried out using Structure Elucidator.
Articles

Reassignment of Improbable Natural Products Identified through Chemical Principle Screening

This article details the revision of nine previously reported structures of natural products that have been reassigned based on chemical…
Posters

When does Computer-Assisted Structure Elucidation (CASE) spare you from recording (IN)ADEQUATE?

Here the authors discuss how a modern CASE system can elucidate proton deficient structures in quite a few examples without…
Blog

Computer-Assisted Structure Elucidation (CASE): Past, Present, and Future

Computer-assisted structure elucidation (CASE) is the method of using software to determine chemical structures based on spectroscopic data. Read about the evolution of CASE and Prof. Mikhail Elyashberg's lifelong commitment to furthering it's development through ACD/Structure Elucidator.
Presentations

De Novo Structure Determination Using CASE With Bench-Top NMR in the Undergrad Laboratory

Ronald Soong, University of Toronto

Our first Virtual Symposium dedicated to the academic community featured presentations from invited speakers who will discuss how they use…
Webinars

Webinar II: What’s in my NMR tube? An overview to the process of structure characterization

D. Argyropoulos, ACD/Labs

In the second webinar of our series, we will advance to unknown structure elucidation using computer assisted structure elucidation (CASE)….
Blog

Shining a Light on Dark Data | How Pfizer collects analytical knowledge for access and reuse from anywhere, at any time

Pfizer’s Scientific Data Cloud (SDC) is helping scientists access information quickly and easily, respond to regulatory inquiries in a timely manner, and accelerating the product development pipeline. Read more about our joint webinar highlighting the use of ACD/Spectrus to handle analytical data within the SDC.
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