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Elucidation of Unknown Substances

Among the most dynamic challenges in the analytical laboratory is the quest to determine the chemical structure of an unknown compound. Elucidation of chemical compounds can be done in many different ways depending on the industry. The process of elucidation can serve a variety of purposes, such as the identification of drug metabolites, process impurities, degradants, or natural products being investigated as drug candidates.

ACD/Labs offers software that provides easy elucidation solutions consisting of database searching and verification techniques, along with a more complex CASE (Computer Assisted Structure Elucidation) system for experts.

Dereplicate Known Compounds Through Efficient Structural, Spectral, and Data Searches

Dereplication refers to the process of screening active compounds early in the development process to recognize and eliminate those compounds that have been studied in the past. Based upon the initial chemical characterization of a compound, a chemical substructure-based or spectral data query (NMR, MS, IR, Raman) through a database can be performed to compare and identify known chemical compounds. This process provides a tremendous advantage towards the elucidation of a compound by generating a list of possible chemical structures to compare with extracts that contain unknown compounds. This approach can save costs associated with the isolation of compounds and structural elucidation studies, which can in turn increase a program's efficiency.

For a list of ACD/Labs' content databases that can aid in dereplication efforts, click here.

For information on how to create and manage your own multi-technique databases, click here.

Accelerate Verification of Candidate Structures

Once candidates from the elucidation process are identified, a reliable process of comparing the available data to the proposed structure can be helpful. Experimental NMR, MS, and IR spectra can be automatically verified, with each providing an unbiased match factor or protocol that evaluates the quality of the spectrum-to-structure correspondence.

Visit here for more information on Computer Assisted Structure Verification.

Elucidate Unknowns Using a Complete Variety of Techniques

In cases where dereplication and evaluation of candidate structures do not identify the compound of interest, ACD/Structure Elucidator is an expert CASE tool that allows you to determine the chemical structure from experimental spectral data for an unknown compound. It is best used in conjunction with manual structure elucidation exercises based on MS and NMR, but more and more industry practitioners are achieving success using spectral signals as the sole input.

Utilizing all the power of our NMR spectral prediction and processing capabilities, Structure Elucidator uses unique algorithms for subspectral search, structure generation, and filtration by spectral data.

Structure Elucidator draws on 2D NMR spectra or simply a 1D ¹³C NMR spectrum and the following analytical experimental results add additional refinement:

• ¹H NMR
• MS
• IR
• Molecular weight and elemental composition data

For more information on ACD/Structure Elucidator, click here.