ACD/Structure Elucidator
|
Software to help resolve unknown structures from experimental data. |
 |
 |
The elucidation of impurities, degradants, metabolites, and unknowns from natural sources can be a challenging, and often time-consuming, process. Sometimes the problem is solved with relative ease, while other samples are more problematic. In these cases, even when advanced knowledge of the parent compound is known, it is possible to be led down the wrong path.
ACD/Structure Elucidator helps improve elucidation workflow and throughput in a variety of ways; by generating a complete set of all structures that fit the experimental data provided, by offering viable alternatives to a proposed structure, and by supporting the use of other available analytical information to narrow down the possibilities—all helping you to resolve structures faster and more efficiently.
How it Works
ACD/Structure Elucidator can be used in two ways:
- Elucidation from NMR Data
Submit 1D and 2D NMR data to ACD/Structure Elucidator (the built-in processing and data management capabilities make this easy). The software will use this to elicit atom hybridization information and connectivity. Viable structures are proposed for your consideration. Click here to watch a short movie.
- Evaluate Other Possibilities
Submit a proposed structure to ACD/Structure Elucidator and automatically generate a list of other possibilities based on predicted 1D and 2D NMR spectra for the proposed structure. You can then evaluate structures you may not have considered before. Read the application note entitled, Verifying Structural Hypotheses: Finding Alternative Candidate Structures from Elucidations
Use Other Analytical Data
Use ACD/Structure Elucidator to process and evaluate other analytical data such as MS, UV-IR, and Chromatography to help narrow what can sometimes be a very long list of possibilities. Convenient project management helps you manage all of the analytical data, and associated information, in a fully searchable database.
 Learn more about using additional analytical information to assist elucidation
Mass spectrometry and LC/MS are often at the front line of analysis where the structures of impurities, degradants, or other unknowns need to be determined. The integrated MS, Chromatography, and UV-IR modules in ACD/Structure Elucidator allow you to process and interpret data from most instruments, propose empirical formulas that match accurate mass values, and compare spectra with other experimental or reference spectra.
These additional modules allow you to store data and spectra in databases that are searchable for metadata and spectral features by a variety of structure and sub-structure searches. Speed up dereplication by searching in-house and commercial databases for any or all of these techniques, to improve the odds of finding a match.
Additionally, search databases for existing analytical data relating to a proposed structure. Useful information providing clues to your elucidation problem can be found. For example, chromatographic retention times can be used to differentiate between different structures when the molecular weight is the same. The IR module includes a knowledge base of spectra structure correlations to assist in providing insightful information about structures and functional groups.
Furthermore, information in the database can be easily consolidated into reports or can be revisited for further analysis in the future. Think you can stump us with a really tricky elucidation problem? Find out more about taking the Elucidator Challenge.
|
