Current Users

Sample concentration calculator

• Reference tables for ¹H and ¹³C chemical shifts of common impurities in NMR spectra:
  1. The original 1997 JOC paper by Gottleib et al. (DOI: 10.1021/jo971176v) with data in acetone, acetonitrile, benzene, chloroform, DMSO, methanol, and water.
  2. The follow-up in Organometallics by Fulmer et al. (DOI: 10.1021/om100106e) with a few corrections to Gottleib, additional solvents, and tables sorted by chemical shift in the supporting info. Lists data in acetone, acetonitrile, benzene, chlorobenzene, chloroform, dichloromethane, DMSO, methanol, THF, toluene, 2,2,2-trifluoroethanol, and water.
  3. Follow up from Dow by Whiteker et al. (DOI: 10.1021/acs.oprd.5b00417) with additional impurities in acetone, acetonitrile, chloroform, DMSO, methanol and water.
  4. Szekely et al. with data for green solvents and acids and bases in acetone, acetonitrile, chloroform, DMSO, methanol, THF, toluene, and water.
• The Reich Collection was created by Prof. Hans Reich based on his NMR lectures at the U. of Wisconsin – Madison. It covers mostly 1D NMR with extensive examples, and includes a large collection of multinuclear chemical shift and coupling constant reference data compiled from the literature. It’s a wonderful resource for understanding J-coupling and how to use coupling information to determine stereochemistry in cyclic and acyclic systems; the effects of symmetry including second-order coupling; exchange and other dynamic processes; and spin relaxation including NOE.
• 19F NMR chemical shift database from Lehigh University
• Human Metabolome Database

• The Reich Collection was created by Prof. Hans Reich based on his NMR lectures at the U. of Wisconsin – Madison. It covers mostly 1D NMR with extensive examples, and includes a large collection of multinuclear chemical shift and coupling constant reference data compiled from the literature. It’s a wonderful resource for understanding J-coupling and how to use coupling information to determine stereochemistry in cyclic and acyclic systems; the effects of symmetry including second-order coupling; exchange and other dynamic processes; and spin relaxation including NOE.
• Free NMR textbook “NMR Spectroscopy for Chemists” by Martin Dračínský

These templates serve as good starting points for processing spectra from the automated Bruker spectrometers. You can download the template files and instructions here.

MSPolyCalc, a web-based app for the semi-automatic assignment of polymer mass spectra

Restart VNMRJ when it freezes

Transfer Varian Data from NMRnet

We archive accounts that have not generated new data in more than a year. Your can still access your data on the fileshare, but you can no longer log into IconWeb or enter the labs. If you want to use the facilities again, please complete the training as if you were a new user.

You can enter the correct billing account number manually in the “Account” field at the top of the “Add Experiment” page in IconWeb. If the change is permanent, let us know, and we will update the default billing account associated with your user account the next time we create new users.

Let us know and we will update the default values the next time we create users. Until then, please enter the correct group and account information manually at the top of the “Add Experiment” page in IconWeb. Your data will continue to be saved to your old group’s folder until we update your account.

Yes, just make sure that you change the billing information at the top of the “Add Experiment” page in IconWeb so we bill the class for the instrument time instead of your research project. The faculty in charge should be able to provide you with a billing account specific to the class. Please double check that the samples were correctly prepared before submitting them, and use the night queue on the AV400 if possible.

Yes, just make sure that you enter the correct billing information (Account, NetID, Name, Group) at the top of the “Add Experiment” page in IconWeb, and keep in mind that you are also assuming all responsibility for their sample as if it was your own.

No! You should never allow another person to submit samples using your username or enter the labs using your ID card. If they want to use the facility independently, they must complete the training as any other user.

Descriptions of standard Icon experiments.

Templates

Guidelines for crediting staff contributions

NMR Software Links

Processing guides