ACD/Structure Elucidator

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Overview

ACD/Structure Elucidator is not only a tool that can be used for elucidation efforts. It also provides a platform to process, analyze, and store all analytical data in one place. This package includes ACD/Labs processing and databasing tools for 1D and 2D NMR, MS, UV/vis, IR (Raman and NIR) and Chromatography. The software also includes a database of >11,000,000 compounds and chemical shifts. In addition, the software also includes ACD/Labs' 1H, 13C, and 2D NMR prediction packages which can be used separately for the spectroscopist's other interpretation challenges in the laboratory.

References

1. 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]

2. 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]

3. 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]

4. 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]

5. 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]

6. 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]