The first table below provides links to NMR databases, general compilations of NMR data, and predictive NMR software. Below that is a table of more general NMR links of interest to facility researchers.
|Small molecule NMR databases
|The Madison-Qingdao Metabolomics Consortium Database comprises > 20,000 compounds with high-quality data, located at NMRFAM.
|An open source database with > 40,000 compounds, with good search and prediction capabilities.
|The Spectral Database for Organic Compounds contains > 30,000 compounds with MS, IR, ESR as well as 1H and 13C NMR data.
|Sigma-Aldrich provides pdf spectra (NMR and IR) of most compounds in their catalog. Find the compound, then look on the left side toward the bottom for the FT-NMR link.
|UW Chem Organic Info Page
|A large amount of data is available in a unique presentation (not as a typical database with search functions). See the “Spectroscopy” section in the lefthand frame for H. J. Reich’s extensive information.
|UWChemMRF unknowns database
|A relatively small number of organic compounds with high quality data.
|UW library – SciFinder
|SciFinder contains NMR data of most compounds in their database.
|Predictive software that relies on database information. The facility carries two licenses of this software. ACD has very good predictive capability, with 13C chemical shifts being the most accurate and 1H predictions often useful to the careful researcher.
|Predictive software that relies on both database information and empirically derived formulas. The facility carries two node-locked licenses to NMRPredict software, which works in concert with MNova.
|NMR Wiki DB list
|NMR Wiki has a more extensive listing of NMR databases (and a wealth of other information).
|UW Chem Organic Info Page
|Entry into the UW-Madison Organic Chemistry resource. See the “Spectroscopy” section in the lefthand frame for H. J. Reich’s extensive NMR pages.
|National Magnetic Resonance Facility at Madison, located on campus in Biochemistry.
|The primary software used in the facility for NMR processing. The facility has floating licenses available for all users of our facility (all platforms).
|The host software for our Bruker spectrometers is also an excellent package for processing NMR data. Bruker now provides free licenses to academic users.
|Free NMR processing software package (Windows only).
|The NUTS program is a good 3rd-party NMR processing package.
|An NMR simulation program; accurate, easy-to-use, and versatile. Available at no cost from Prof. H. J. Reich.
|An Open Wiki resource with extensive information.
|NMR Information Server
|A good source of NMR-related links.
|trace impurities references
|Gottlieb, H. E.; Kotlyar, V.; Nudelman, A. J. Org. Chem. 1997, 62, 7512-15.
Fulmer, G. R.; Miller, A. J. M; Sherden, N. H.; Gottlieb, H. E.; Nudelman, A.; Stoltz, B. M.; Bercaw, J. E.; Goldberg K. I. Organomet. 2010, 29, 2176-79.
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