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The fundamentals behind solving for unknown molecular structures using computer-assisted structure elucidation: a free software package at the undergraduate and graduate levels.

This manuscript covers various exercises of using a free CASE (computer-assisted structure elucidation) software application “Structure Elucidator”. The purpose of these exercises is to use elucidation software to quickly explore potential candidates given a set of NMR data and a molecular formula. The learning process is similar to learning to use a mathematical calculator for a math problem. The software is available for free to all via a webpage link. The software comes with 112 exercises but we focus on three specific examples in the manuscript. The exercises focus on interpretation of 1H and 13C chemical shifts, identifying fragments and using process of elimination to explore hundreds of isomers in a matter of minutes.

The special feature was published in the journal Magnetic Resonance in Chemistry on August 2016 entitled “The fundamentals behind solving for unknown molecular structures using computer-assisted structure elucidation”.

Main publication: http://onlinelibrary.wiley.com/doi/10.1002/mrc.4487/full

Cover story: http://onlinelibrary.wiley.com/doi/10.1002/mrc.4488/full

I want to thank my colleagues Brent Pautler, Mikhail Elyashberg and Tony Williams.