Premium
The fundamentals behind solving for unknown molecular structures using computer‐assisted structure elucidation: a free software package at the undergraduate and graduate levels
Author(s) -
Moser Arvin,
Pautler Brent G.
Publication year - 2016
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4453
Subject(s) - chemistry , software , software package , nuclear magnetic resonance spectroscopy , mass spectrometry , computer software , graduate students , software engineering , computer science , organic chemistry , psychology , programming language , chromatography , pedagogy
The successful elucidation of an unknown compound's molecular structure often requires an analyst with profound knowledge and experience of advanced spectroscopic techniques, such as Nuclear Magnetic Resonance (NMR) spectroscopy and mass spectrometry. The implementation of Computer‐Assisted Structure Elucidation (CASE) software in solving for unknown structures, such as isolated natural products and/or reaction impurities, can serve both as elucidation and teaching tools. As such, the introduction of CASE software with 112 exercises to train students in conjunction with the traditional pen and paper approach will strengthen their overall understanding of solving unknowns and explore of various structural end points to determine the validity of the results quickly. Copyright © 2016 John Wiley & Sons, Ltd.