Algorithms for mass spectral library searching

The National Institute of Standards and Technology (NIST) houses and distributes the largest evaluated mass spectral libraries in the world. These libraries are widely employed by scientists, across several application areas, to identify unknown compounds in a process referred to as “mass spectral library searching”. Accurate measures of spectral similarity (and distances) that reflect important intrinsic compound characteristics and estimate separation between library elements are of great importance. A discussion of the history, current state and future of spectral similarity measurements will be presented, focussing on the application of mass spectral library searching to the identifications of illicit drugs.

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