Acyclic alkanes from alcohols

A second measure of the quality of simulated speara can be determined by performing a library search. In the search procedure, each simulated spectrum was compared to all speara contained in the spearal library to determine the most similar measured spectrum. The spectral library, compiled from data in the literature, contained 521 spectra from several chemical classes, including norbornanes and norbornanols, cyclic and acyclic alkanes and alcohols, cyclic ketones, steroids, PCBs, and an assortment of small molecules. The squared Euclidean distance metric was used to assess similarity. Sorted chemical shift values of each simulated and library speartun were compared, and the five library spectra having the smallest squared Euclidean distances for each simulated spearum were recorded. For each of the 32 reference compounds, the library spectrum that was retrieved with the smallest squared Euclidean distance, when compared with the simulated spearum, was its corresponding observed spectrum. Thus, in the library search, the correa spectrum was always retrieved as the most similar spearum to the simulated spectrum. 

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