Welcome to CHESHIRE CCAT, the Chemical Shift Repository for computed NMR scaling factors, with Coupling Constants Added Too.

The mission of this web site is to facilitate the use of chemical shift and coupling constant calculations in organic chemistry research, with a particular focus on empirical scaling techniques. To this end, we endeavor herein to:

• Provide information and resources to organic chemists who are non-experts in computational chemistry, but who wish to augment their research with computed chemical shifts and proton-proton coupling constants.
• Provide a central location where empirical scaling factors for computed chemical shifts can be catalogued and easily retrieved.
• Provide assistance to computational chemists who wish to develop and make available additional empirical chemical shift scaling factors.

The information and resources contained in this web site can be accessed via the left navigation menus. We hope that you will find this information useful in your own research. If you do, we ask only that you please cite our research papers^{Tan12a,Rab99a,Rab09a,Rab11a} in any resulting publication.

We would also like to direct your attention to the excellent work of Smith and Goodman (University of Cambridge) and their statistical techniques for identifying diastereomers by comparison of experimental and computed chemical shifts.^Goo10a These analyses (termed CP3 and DP4) are easily utilized via Java applets which they have made available on their web site. We have found them to be both highly effective and fully compatible with the scaled computed chemical shifts described herein.

Please also visit our group homepage.

Note: This web site is not affiliated with the Cheshire software program or its developers. The Cheshire software program utilizes experiment chemical shifts as constraints for determining protein structure, and therefore is fundamentally distinct from the information and techniques contained herein. Nonetheless, we encourage interested parties to read more about this approach for pinning down structures of proteins.