Peer Review

ComSpec3D - VRML Visualization of Raman and Infrared Spectra of Molecules

Material Detail page

Overall Rating:

Content Quality:

Effectiveness:

Ease of Use:

Overview:: This is a wonderful integration of structure with normal mode analysis, useful for the organic spectroscopy class and P.Chem. spectroscopy class. It will be a VERY powerful tool in the hands of organic teaching faculty and researchers alike.
Type of Material:: Simulation for Lecture/Presentation
Technical Requirements:: Requires COSMOPLAYER plug in.
Identify Major Learning Goals:: Simulation of spectra and visualize normal modes
Target Student Population:: Organic and Physical Chemistry Students
Prerequisite Knowledge or Skills:: Some knowledge of normal modes of vibration and IR and Raman spectra.

Rating:
Strengths:: IR and RAMAN spectra BOTH calculated. Visualization of individual vibrational modes is an outstanding feature. The authors are to be congratulated.
Concerns:: There should be some fixup perhaps to show or not hydrogen atoms on the structures and to do inorganic species e.g. CO2 or NO. Clearly VAMP doesn't permit this, and that's understandable. Site is more of a reference piece for organic chemists than for molecular spectroscopists teaching P.Chem. Requires COSMOPLAYER plug in.

Rating:
Strengths:: This is a wonderful integration of structure with normal mode analysis, useful for the organic spectroscopy class and P.Chem. spectroscopy class.
Concerns:: It would be really helpful if a few of the smaller molecules could be simulated i.e. 2 and 3 atoms. Alas it is suspected that VAMP does not support this. The only reason for this is to supply a tie-in to the very simplest molecules which undergraduate P.Chem. students study.

Rating:
Strengths:: This is a fantastic program. The visualization of modes and instant calc. of Raman and IR spectra is truly a powerful tool.
Concerns:: N and P colors are hard to read. Returning from Spectra is unclear. Upon returning from spectrum display the structure has been removed.
Doesn't do the standard P.Chem. type stuff such as CO2 and HCl which would be just an added bonus. There needs to be a reference back to the main page after the calculation has proceeded to avoid the user having to push the back button. QUIRKS, SMARTS and SMILES are acronyms that only specialist users would recognize, making the site somewhat user unfriendly.