CHEMDOODLE/INTERACTIVE SPECT PREDICT

This demo will simulate 1H and 13C NMR spectra, as well as the mass spectrum parent peak (isotopic distribution), of the molecule you draw in the sketcher. Click the Simulate Spectra button to simulate the spectra when you finish drawing your molecule. The spectra are interactive, so you can change their perspectives. For more simulation options, atom assignments and publishing features, please see ChemDoodle, or check out our partners at Homework Tools.

LINK IS http://web.chemdoodle.com/demos/simulate-nmr-and-ms

SECOND ONE IS........http://www.chem.ucalgary.ca/courses/351/WebContent/spectroscopy/spectroscopy.html

Background:

This organic chemistry learning object allows you to work through a set of spectroscopy problems using an interactive drawing tool. After each attempt, your structure is assessed and you are given feedback to help you work towards the solution. Hints are available in many cases and worked solutions are provided.

The spectrocopy problems:

Each problem contains spectral data (mass spectrum, infra-red, ¹³C NMR and H NMR) for an unknown compound.
You are required to deduce the structure of the unknown compound that is consistent with all the data provided.
Some "general" hints are available to encourage you to look for the right information and to try to get you going. In addition, an online "tutor" will give you feedback on any wrong answers you submit. In general terms, the problems start easy and gradually get harder as you go, but similar or related problems are grouped together to help the learning process.

We are working on adding more problems when time allows....

Last problem update : As of June 18th 2015 there are 56 problems (22 easy, 21 medium, 11 difficult, 2 extreme).

• Use the buttons to show the spectra
• Draw your answer in the window in the left and submit it.
• Review the feedback in the middle column.
• Hints are available after you have made 3 attempts.
  
• A worked solution is available after 8 attempts.
• The score per question is given when you get the answer, it is based on the number of attempts and how many hints you use. When you exit, you will be given your overall total.
  
• The difficulty level is indicated on the downhill skiing scale...



green easy	blue moderate	black difficult	double black extreme

A screen shot is shown below, the drawing area on the left and your answer and feedback on the right
Acknowledgements:

• MS, IR and NMR spectra are adapted from SDBS (National Institute of Advanced Industrial Science and Technology, Japan)
• As of 2015, most of the H-NMR and C-NMR are being converted to simulations created using MestReNova.

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