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Structure Elucidator Suite™

Elucidate Complex Structures From Real Data

Accelerate de novo structure elucidation from NMR data with the most advanced computer-assisted structure elucidation (CASE) software in the industry. Automatically generate and rank candidate structures without bias.

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Elucidate Complex Structures From Real Data

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

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:

Automatically generate and rank all the candidate structures that fit your NMR and MS data

Quickly dereplicate previously identified compounds

Determine 3D configuration from a 2D structure

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Benefits

Why Structure Elucidator Suite?

Confidently Determine Relationship Between 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

Sort, Rank, and Filter with Ease

  • View the generation and ranking of structures in real-time to quickly select the best structure/data fit
  • Evaluate and rank candidates by multiple metrics to maximize confidence

Don’t Waste Time on Previously Solved Structures

  • Search extensive libraries for partial or full structural matches of previously identified compounds to avoid unnecessary elucidations

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

Generate 3D Configurations from 2D Structures

  • Visualize and select the best 3D configuration for your structures using NOESY/ROESY data or residual dipolar couplings (RDCs)
See it in Action

How it Works

Structure Elucidation Workflow

 

  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
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Features of Structure Elucidator Suite

    Structure Elucidation
    • 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.)
    Best Structure Identification
    • The software generates a complete set of viable structures based on the correlations observed in the experimental data and the molecular formula
      • 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
    3D Configuration
    • 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
    Dereplication Using Structure Libraries
    • Identify previously characterized chemical structures by searching PubChem and local libraries consisting of >113.5 million structures and their predicted 13C NMR signals with your experimental data with Known Structure Identification
    • Internal library of over 2.2 million structural fragments can be used to search based on starting material, or analogs of the proposed structure
    Data Processing & Analysis
    • 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
    Automated Structure Verification (ASV)
    • 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
    Databasing and Reporting
    • 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
    Multi-Technique Processing

    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

    Product Comparison

    Structure Elucidator Suite
    Other Structure Elucidation Software (e.g., Mnova, CMC-se)
    Structure Elucidator Suite Proven to handle elucidation of both small and large complex, novel structures
    Other Structure Elucidation Software (e.g., Mnova, CMC-se) Very limited applications presented, all on small, simple structures
    Structure Elucidator Suite Accelerate elucidation with multiple fragment identification methods prior to structure generation
    Other Structure Elucidation Software (e.g., Mnova, CMC-se) Structure generation is relatively slow due in part to minimal structure constraints
    Structure Elucidator Suite Make confident decisions with rankings based on the most accurate NMR predictions on the market
    Other Structure Elucidation Software (e.g., Mnova, CMC-se) Inferior accuracy of underlying predictions may result in inaccurate or ambiguous ranking
    Structure Elucidator Suite Elucidate 3D structures from NOESY/ROESY and RDC data
    Other Structure Elucidation Software (e.g., Mnova, CMC-se) Support and accuracy for analysis of configuration or conformation varies

    What Our Customers Say About Structure Elucidator Suite

    “We have just used ACD/Labs to solve an amazing structure. It worked like a dream...we just used H, C, 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 University of Bath

    Compatible with All Your Instruments and Techniques

     

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    Structure Elucidator Suite FAQs

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