EVALUATION OF MASS-SPECTRAL SEARCH ALGORITHMS

Mass spectral search algorithms are tested by two methods. Trial searches of target spectra are used to compare the effects of various data-encoding methods and different distance metrics on search results. The effectiveness of selected search algorithms in retrieving similar compounds is assessed through the use of a propagation method, which employs repetitive searches of the nearest matches to a “seed” compound. A library containing the spectra of nearly 17000 organic compounds is used with these methods to provide an evaluation of the relative performance of different search techniques. © 1979, American Chemical Society. All rights reserved.