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What is Optimization and Testing of Mass Spectral Library Search Algorithms For Compound Identification about?

Five algorithms for identifying unknown compounds from their mass spectra by matching against reference spectra in a database were optimized and tested. The best performing algorithm correctly identified the compound as the top match 75% of the time by using the dot product function to measure the similarity between spectra represented as vectors. Other algorithms and factors like intensity scaling and mass weighting were also examined.

Author

Cristian Valdés

Language

EN