Dear Jmol users,

As you may or may not know, Robert Lancashire, Amanda Leone (a St. Olaf summer researcher) and I have completed the integration of JSpecView into Jmol -- one of the reasons for jumping to "13.0" instead of "12.4" in Jmol versions. Although the link below does not involve molecular structures yet, it will soon, and Jmol will be used to facilitate that. In the mean time, take a look at what is now possible. Sample spectra PDFs are at

  http://chemapps.stolaf.edu/nmr/doc

Several screen shots can be found at

  http://chemapps.stolaf.edu/nmr/help

A demo version can be found at

  http://chemapps.stolaf.edu/nmr/viewspec2

Features of the system include:

-- direct creation of PDF files and/or PDF data (for transmission to the server)
-- direct printing
-- shift reference adjustment
-- saving of integration and shift changes
-- super easy normalization of integrals
-- full-precision on-spectrum peak listings in ppm with peak differences in Hz
-- point-and-click coupling constant calculation
-- parabolic interpolation of peak centers (provides precision normally requiring zero-filling)
-- quick emailing of data to yourself or one or more collaborators with links to JDX original real+imaginary data
-- easy link to original data for use in other software systems
-- saving/sending of notes
-- linked 1D/2D spectra
-- automatic combining of 1D/2D Bruker data
-- automatic switching to non-Java (original) version for iPads and iPhones.
-- help page 







--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr


If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900