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Five algorithms proposed in matchmaking mass effect literature for library search identification of unknown compounds from their low resolution mass spectra were optimized and tested by matching http://www.xgs.in/blog/dating-venezuelan-guys/match-making-software-for-android.php spectra against reference spectra in the NIST-EPA-NIH Mass Spectral Database.
The algorithms were probability-based matching PBMdot-product, Hertz et al. The test set consisted of 12, alternate spectra of about compounds represented in the database. Most algorithms were optimized by varying their effecg weighting and intensity scaling factors. Rank in the list of candidatc compounds was used as the criterion for accuracy.
Intensity scaling and mass weighting were important in the optimized algorithms with the square root of the intensity scale nearly optimal and the square or cube the best mass weighting power.
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Several more complex schemes also were tested, but had little effect on the results. A modest improvement in the performance matchmaking mass effect the dot-product algorithm was made by adding a term that gave additional weight to relative peak intensities for spectra with many peaks in common. Mass Spectrom. More by Stephen E. More by Donald R.
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