Structure Elucidator

Structure Elucidator is designed to enhance NMR spectroscopy by providing robust tools for data analysis, structure verification, and reporting. It simplifies the process of spectral processing, making it accessible for both novice and expert spectroscopists. The software supports users in confirming the identity of chemical structures quickly and confidently, even when dealing with complex spectra.

Unlike vendor-specific software, Structure Elucidator offers a comprehensive suite of features that go beyond data acquisition. It includes advanced NMR predictors and a highly regarded computer-assisted structure elucidation (CASE) system, enabling users to process and interpret 2D and 3D spectra effectively.

Key Features

• Automated processing tasks such as solvent, TMS, and water peak picking upon data import.
• Synchronization of peak picking and assignments across related spectra.
• Customizable multiplet reports generated with a single click.
• Compatibility with all data formats and instrument vendors, ensuring seamless integration.

The software also facilitates efficient data management by allowing users to create a central database for NMR data, which includes full chemical context, assignments, and annotations. This database is scientifically searchable, promoting easy knowledge sharing within organizations.

For structure verification, the software provides tools to quantify how well a proposed structure matches spectral data, generate alternative structures, and remove bias by considering all possible isomers. The Automated Structure Verification (ASV) system further streamlines this process, flagging ambiguous results for expert review.

Overall, Structure Elucidator supports varying levels of automation, helping users save time on processing and interpretation tasks, and offering custom automation solutions to further enhance workflow efficiency.