ACD/Structure Elucidator

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Overview

ACD/Structure Elucidator offers serveral tools for elucidating unknowns and processing spectral data.

The package offers features to predict, process, analyze, and store all analytical data in one place (1D and 2D NMR, MS, UV/vis, IR (Raman and NIR) and chromatography data). In addition, the software comes with a database of >11,000,000 compounds searchable by chemical shifts, structure, substructure and similar structures.

How to submit data for an unknown for an elucidation:

Challenging ACD/Structure Elucidator

References

1. Elyashberg, M and Blinov, K and Molodtsov, S and Smurnyy, Y and Williams, AJ and Churanova, T. Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream. 1:3, 2009. BibTeX [Elyashberg]

2. Elyashberg, ME and Williams, AJ and Martin, GE. Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation. Progress in Nuclear Magnetic Resonance Spectroscopy 53(1-2):1--104, 2008. BibTeX | Abstract [martin08]

3. Smurnyy, YD and Elyashberg, ME and Blinov, KA and Lefebvre, BA and Martin, GE and Williams, AJ. Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra. Tetrahedron 61(42):9980--9989, 2005. BibTeX [smur05]

4. Elyashberg, ME and Blinov, KA and Williams, AJ and Molodtsov, SG and Martin, GE and Martirosian, ER. Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments. J Chem Inf Comput Sci 44(3):771--792, 2004. BibTeX [blin04]

5. Sharman, GJ and Jones, IC and Parnell, MP and Willis, MC and Mahon, MF and Carlson, DV and Williams, A and Elyashberg, M and Blinov, K and Molodtsov, SG. Automated structure elucidation of two unexpected products in a reaction of an a, b-unsaturated pyruvate. Magn Reson Chem 42:567--572, 2004. BibTeX [blin05]

6. Martin, GE and Russell, DJ and Blinov, KA and Elyashberg, ME and Williams, AJ. Applications and Advances in Cryogenic NMR Probes and Computer-Assisted Structure Elucidation. Ann Magn Reson 2:1--31, 2003. BibTeX [blin06]

7. Blinov, KA and Carlson, D and Elyashberg, ME and Martin, GE and Martirosian, ER and Molodtsov, S and Williams, AJ. Computer-assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system. MAGNETIC RESONANCE IN CHEMISTRY 41(5):359--372, 2003. BibTeX [blin07]

8. Moser, A and Elyashberg, ME and Williams, AJ and Blinov, KA and DiMartino, JC. Blind trials of Computer-Assisted Structure Elucidation software. Journal of Cheminformatics 4:5, 2012. BibTeX | Abstract [moser]