In case you are going to the ACS meeting, here are details relating to the
two presentations I will be making there. Also, if you would like to meet,
do let me know. The fact that these two are Sun morning and Wed afternoon
leaves lots of room for discussion!
Bob
Sunday AM:
CHED 39 - Real-time classroom comparison of structures and NMR spectra
using Jmol/JSpecView and nmrdbView Session Detail
<https://ep70.eventpilot.us/web/page.php?page=Session&project=ACS15spring&id=186133>
*Author Block:* *Robert Hanson1 , Robert Lancashire2 , Luc Patiny3 *
1 Chemistry, St Olaf College, Northfield, Minnesota, United States; 2
Department
of Chemistry, University of the West Indies, Kingston, Jamaica; 3 École
Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
*Abstract:*One of the most important learning goals for sophomore-level
organic chemistry is for students to make the connection between chemical
structure and spectroscopy. Recent collaborative work involving St. Olaf
College, the University of the West Indies, and École Polytechnique
Fédérale de Lausanne allows for the first time for chemistry students and
teachers to use a chemical name or drawn chemical structure to retrieve an
infinite variety of associated 2D chemical drawings, 3D chemical
structures, and simulated 1H-NMR spectra in seconds. Structures can be
known compounds such as Tylenol or 3-bromotoluene or totally unknown
structures invented on the fly just for the sake of illustration. The
retrieved model and spectrum are automatically correlated such that
highlighting atoms on the structure highlight the corresponding peaks on
the spectra, and vice-versa. Modification of the structure illustrates
trends in the resulting spectrum. Active, adaptive learning strategies can
be utilized to involve students on their own or in groups to explore the
relationship between structure and chemical shift in order to solidify
understanding. As with other pages developed using Jmol, either
pre-designed classroom-ready web pages already on the web or pages
customized by the instructor can be used.
Wed. PM
CINF 42 - JCAMP-MOL: A JCAMP-DX extension to allow integrated delivery of
structural models and correlated spectral dataView Session Detail
<https://ep70.eventpilot.us/web/page.php?page=Session&project=ACS15spring&id=186354>
*Author Block:* *Robert Hanson1 , Robert Lancashire2 *
1 Chemistry, St Olaf College, Northfield, Minnesota, United States; 2
Department
of Chemistry, University of the West Indies, Kingston, Jamaica
*Abstract:*JCAMP-MOL is a simple extension to the JCAMP-DX format that
allows addition of 3D Jmol-readable models to a JCAMP file to allow
association of specific IR and RAMAN spectral bands with vibration models,
MS peaks with molecular fragment models, and NMR signals with specific
atoms in a structure. The advantange of the format is that it provides for
a single file that can be easily constructed from data formats readily
available from other sources (structure servers for 3D models; instruments
and simulation programs for spectral data). The file format can be read
either by the standalone Jmol application (version 13+, incorporating
JSpecView) or by twin Jmol and JSpecView applets on a web page, which can
be either Java-based or purely HTML5/JavaScript. From a teaching
perspective, the ability to create interactive web-based displays that can
highlight and hyperlink areas of a spectrum/molecular display are powerful
visual aids for significantly improving discussion of key spectral features
and can simplify the process of learning how to interpret IR, MS, and NMR
spectra. For example, clicking on an atom or selecting an IR/RAMAN
vibration in Jmol highlights a band or peak or fragment on the spectrum.
Clicking on the spectrum highlights one or more atoms, animates an IR
vibration, or displays an MS fragment in Jmol. Examples will be highlighted
during the presentation.
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
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
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