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. The software enables users to determine structures using NMR and other analytical data, generate all candidate structures that fit the provided NMR and MS data, and rank these structures to identify the most probable one. It also facilitates the determination of 3D configuration from a 2D structure using NOESY/ROESY data. The software helps in dereplicating previously identified compounds by searching fragment databases or allowing users to manually define fragments for partially known structures. The final structure can be reported, and SDFiles can be added to the prediction databases. The software uses industry-leading CASE technology to resolve complex chemical structures from experimental data through complete de novo elucidation with quantifiable feedback. It automatically generates a 2D map of the structure that fits the data, creating a Molecular Connectivity Diagram (MCD) from the input NMR and MS data, which can be edited based on user knowledge to generate consistent chemical structures. The software has over 20 years of expertise in structure characterization and NMR prediction, and continuous development contributes to this innovative software application. Structure Elucidator has been cited in over 1000 peer-reviewed publications. It allows users to visualize and select the best 3D configuration for their structures using NOESY/ROESY data, and search the internal library of structural fragments and chemical structures for partial or full structural matches of previously identified compounds. The software efficiently resolves structures by collectively extracting information from all analytical data (i.e., MS, IR, etc.) in a vendor-agnostic platform, and allows users to view the ranking and generation of structures in real-time to quickly select the best structure/data fit.

Features & Benefits

• Confidently Determine Relationship between the Structure and Spectra
  • 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.
• The Most Trusted CASE Software in the Industry
  • Over 20 years of expertise in structure characterization and NMR prediction, and continuous development contribute to this innovative software application.
• 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 structural fragments and 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.
• Simplify Dereplication with Known Structure Identification
  • Speed up the identification of compounds with NMR data using a database of over 110 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.