ACD/Structure Elucidator

Key Capabilities

Computer-Assisted Structure Elucidation. Enlist the help of the industry's leading CASE offering for difficult elucidation efforts. Determine the chemical structure of an unknown based on different types of analytical data.

Vendor-Neutral Analytical Data Processing. Simplify collection and processing of NMR, MS, UV-IR, and Chromatography data from all of the major instrument vendor formats. This software provides you with the convenience of using one application to process and view all of their analytical data. This is especially useful if you are not responsible for running other experiments outside of the NMR realm. Because the software supports all major formats, you can simply import the fully processed data provided from another expert into the ACD/Labs interface with the rest of your analytical data.

View input formats here.

Dereplicate Known Compounds. Search the internal library of over 410,000 compounds and over 2,000,000 structural fragments before any elucidation. Sometimes locating a fragment or substructure that is consistent with the analytical data is all the expert needs to send them down the right path.

Download our application note (Adobe .PDF) highlighting how Structure Elucidator can be used for efficient dereplication here.

Read more about the internal molecule and fragment libraries included in ACD/Structure Elucidator here.

Determine Relative Stereochemistry. 3D-optimize suggested structures and determine the stereochemistry of the molecule with NOESY and ROESY data.

To learn more, download the presentation entitled "Solving Stereochemistry with Genetic Algorithms." MS PowerPoint (672 Kb ZIP file). Adobe Acrobat format (249 Kb PDF file).